1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0146 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 455.53 |
| Molecular Formula: | C22 H25 N5 O4 S |
| Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3cc(c(c(c3)OC)OC)OC)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.5539 |
| logD: | 2.4094 |
| logSw: | -2.7701 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 79.511 |
| InChI Key: | LMCVFVHUMKSHAN-HXUWFJFHSA-N |