1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-{4-[(3-methylphenyl)methoxy]phenyl}-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-{4-[(3-methylphenyl)methoxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-{4-[(3-methylphenyl)methoxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0181 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-{4-[(3-methylphenyl)methoxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 485.61 |
| Molecular Formula: | C27 H27 N5 O2 S |
| Smiles: | Cc1cccc(COc2ccc(cc2)C2c3c(C)nn(c4nc(C)cc(C)n4)c3NC(CS2)=O)c1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.9898 |
| logD: | 4.8452 |
| logSw: | -4.8317 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.761 |
| InChI Key: | PLIYUFMFNPPDFL-RUZDIDTESA-N |