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

• ChemBase编号: 234006
• 分子式: C16H20ClN3S
• 平均质量: 321.8681
• 单一同位素质量: 321.10664634
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CN1CCCC1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CN1CCCC1
• InChI: InChI=1S/C16H20ClN3S/c1-10-4-5-11-12(8-10)21-16-14(11)15(17)18-13(19-16)9-20-6-2-3-7-20/h10H,2-9H2,1H3
• InChIKey: RVNLJOQXBUQMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-11-methyl-5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06660701
• PubChem SID: 164289916
• PubChem CID: 3473256

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1856275
• LogD (pH = 7.4): 4.7281294
• Log P: 4.742134
• 摩尔折射率: 89.4444 cm^3
• 极化性: 34.321945 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.176

产品相关信息

• 纯度: 95%