N-cyclopropyl-4-hydroxy-N-(1H-indol-5-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 608046
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H19N5O2/c28-21-18(12-25-20(26-21)16-2-1-8-23-11-16)22(29)27(17-4-5-17)13-14-3-6-19-15(10-14)7-9-24-19/h1-3,6-12,17,24H,4-5,13H2,(H,25,26,28)
• InChIKey: YHKDPGZXZKPRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-(1H-indol-5-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-(1H-indol-5-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-(1H-indol-5-ylmethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.735754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6829147
• LogD (pH = 7.4): 3.6905923
• Log P: 3.6908898
• 摩尔折射率: 120.053 cm^3
• 极化性: 42.79979 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5