3-(2-methylphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 523091
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1nc(N2CCC(C2)(O)c2ccccc2C)c2c(n1)scc2
• InChI: InChI=1S/C18H19N3OS/c1-12-5-3-4-6-15(12)18(22)8-9-21(11-18)16-14-7-10-23-17(14)20-13(2)19-16/h3-7,10,22H,8-9,11H2,1-2H3
• InChIKey: VUPLEGXJMCCGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.662758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7934108
• LogD (pH = 7.4): 3.8943467
• Log P: 3.8958027
• 摩尔折射率: 93.7838 cm^3
• 极化性: 35.56305 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.75
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2