4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 726353
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-25(11-12-26-10-8-15-5-2-3-7-18(15)26)21(28)17-14-23-19(24-20(17)27)16-6-4-9-22-13-16/h2-10,13-14H,11-12H2,1H3,(H,23,24,27)
• InChIKey: LHETUJPCDXCPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.744657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5516021
• LogD (pH = 7.4): 3.5592856
• Log P: 3.5595794
• 摩尔折射率: 117.2149 cm^3
• 极化性: 41.692326 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5