1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0145 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 441.51 |
| Molecular Formula: | C21 H23 N5 O4 S |
| Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3cc(c(c(c3)OC)O)OC)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.8574 |
| logD: | 1.7052 |
| logSw: | -2.4909 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.273 |
| InChI Key: | XFZFYGUFSZXVCF-LJQANCHMSA-N |