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

• ChemBase编号: 688752
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H19N5O/c1-15-12-17-4-2-3-5-19(17)26(15)11-10-23-21(27)18-13-24-20(25-14-18)16-6-8-22-9-7-16/h2-9,12-14H,10-11H2,1H3,(H,23,27)
• InChIKey: QMPRFLHVVWZJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4816384
• LogD (pH = 7.4): 2.4835675
• Log P: 2.483593
• 摩尔折射率: 115.1735 cm^3
• 极化性: 41.023624 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5