3-chloro-11-methyl-5-[(phenylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 232910
• 分子式: C18H17ClN2S2
• 平均质量: 360.92398
• 单一同位素质量: 360.05216823
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CSc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CSc1ccccc1
• InChI: InChI=1S/C18H17ClN2S2/c1-11-7-8-13-14(9-11)23-18-16(13)17(19)20-15(21-18)10-22-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: DOKVFLZORVZYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-11-methyl-5-[(phenylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-11-methyl-5-[(phenylsulfanyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-chloro-7-methyl-2-[(phenylthio)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06660675
• PubChem SID: 164288820
• PubChem CID: 3820931

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.474318
• LogD (pH = 7.4): 6.474318
• Log P: 6.474318
• 摩尔折射率: 100.8798 cm^3
• 极化性: 38.792957 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.835

产品相关信息

• 纯度: 95%