V031-0077 Screening compound: 1-[4-(5-benzyl-6-ethyl-2-methyl-4-pyrimidinyl)-1,4-diazepan-1-yl]-3,5,5-trimethyl-1-hexanone

V031-0077 Screening compound: 1-[4-(5-benzyl-6-ethyl-2-methyl-4-pyrimidinyl)-1,4-diazepan-1-yl]-3,5,5-trimethyl-1-hexanone
V031-0077 Screening compound: 1-[4-(5-benzyl-6-ethyl-2-methyl-4-pyrimidinyl)-1,4-diazepan-1-yl]-3,5,5-trimethyl-1-hexanone alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0077
1-[4-(5-benzyl-6-ethyl-2-methyl-4-pyrimidinyl)-1,4-diazepan-1-yl]-3,5,5-trimethyl-1-hexanone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

V031-0077

Molecular Formula

C28H42N4O (C28 H42 N4 O)

Compound Name

1-[4-(5-benzyl-6-ethyl-2-methyl-4-pyrimidinyl)-1,4-diazepan-1-yl]-3,5,5-trimethyl-1-hexanone

IUPAC name

1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-14-diazepan-1-yl]-355-trimethylhexan-1-one

SMILES

CCc1c(Cc2ccccc2)c(N(CCC2)CCN2C(CC(C)CC(C)(C)C)=O)nc(C)n1

InChI

InChI=1S/C28H42N4O/c1-7-25-24(19-23-12-9-8-10-13-23)27(30-22(3)29-25)32-15-11-14-31(16-17-32)26(33)18-21(2)20-28(4,5)6/h8-10,12-13,21H,7,11,14-20H2,1-6H3/t21-/m1/s1

InChI Key

BVIAXYURPHBHJN-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD19743494

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

450.67

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.290

Distribution Coefficient, logD

6.180

Water Solubility, LogSw

-5.43

Polar Surface Area

39.333

Acid Dissociation Constant (pKa)

21.42

Base Dissociation Constant (pKb)

6.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.71

References: we are preparing a list of scientific research reports with V031-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0077?
Check Price and Availability of V031-0077, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V031-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0077
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of V031-0077 available by request