N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 769540
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: [nH]1c2c(c(c1)CCNC(=O)c1cnc(nc1)c1cnccc1)cccc2C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H19N5O/c1-14-4-2-6-18-15(11-24-19(14)18)7-9-23-21(27)17-12-25-20(26-13-17)16-5-3-8-22-10-16/h2-6,8,10-13,24H,7,9H2,1H3,(H,23,27)
• InChIKey: SBBFSVLGYUKIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7883797
• LogD (pH = 7.4): 2.7965941
• Log P: 2.796701
• 摩尔折射率: 115.4469 cm^3
• 极化性: 41.026596 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5