S639-0411 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide

S639-0411 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide
S639-0411 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0411
N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide

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

S639-0411

Molecular Formula

C20H27N5O (C20 H27 N5 O)

Compound Name

N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide

IUPAC name

N-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

SMILES

Cc(nc1)cnc1C(N[C@@H]1[C@@H](CN(C)C)CN(Cc2ccccc2)C1)=O

InChI

InChI=1S/C20H27N5O/c1-15-9-22-18(10-21-15)20(26)23-19-14-25(13-17(19)12-24(2)3)11-16-7-5-4-6-8-16/h4-10,17,19H,11-14H2,1-3H3,(H,23,26)/t17-,19-/m0/s1

InChI Key

RFXQCZKOAUEGMQ-HKUYNNGSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.110

Distribution Coefficient, logD

-0.957

Water Solubility, LogSw

-1.80

Polar Surface Area

50.509

Acid Dissociation Constant (pKa)

13.58

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

S639-0411 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S639-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0411?
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What is the minimum amount of S639-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0411
  • 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 S639-0411 available by request