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

• ChemBase编号: 610161
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-25(12-13-26-11-9-15-6-2-3-8-18(15)26)21(28)16-14-23-19(24-20(16)27)17-7-4-5-10-22-17/h2-11,14H,12-13H2,1H3,(H,23,24,27)
• InChIKey: RJAHQIQFIBKNPT-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-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(indol-1-yl)ethyl]-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.61491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9466567
• LogD (pH = 7.4): 3.9464347
• Log P: 3.9466925
• 摩尔折射率: 116.8429 cm^3
• 极化性: 41.69919 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: 1.93
• LOG S: -3.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5