2-(2-aminoethyl)-5,6-dimethyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 475026
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c12c(sc(c2C)C)nc(nc1NCCCc1ccncc1)CCN
• Canonical SMILES: NCCc1nc(NCCCc2ccncc2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H23N5S/c1-12-13(2)24-18-16(12)17(22-15(23-18)5-8-19)21-9-3-4-14-6-10-20-11-7-14/h6-7,10-11H,3-5,8-9,19H2,1-2H3,(H,21,22,23)
• InChIKey: QGUQKJARUDYIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.887014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10323341
• LogD (pH = 7.4): 1.6032124
• Log P: 3.592022
• 摩尔折射率: 101.115 cm^3
• 极化性: 37.980415 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.89
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7