2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 412521
• 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(nc1NC(c1cnccc1)CC)CCN
• Canonical SMILES: NCCc1nc(NC(c2cccnc2)CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H23N5S/c1-4-14(13-6-5-9-20-10-13)21-17-16-11(2)12(3)24-18(16)23-15(22-17)7-8-19/h5-6,9-10,14H,4,7-8,19H2,1-3H3,(H,21,22,23)
• InChIKey: IIMLUEPQXFAAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-N-(1-pyridin-3-ylpropyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.17176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5984363
• LogD (pH = 7.4): 1.8196886
• Log P: 3.8011866
• 摩尔折射率: 100.7018 cm^3
• 极化性: 38.05499 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -1.73
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6