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

• ChemBase编号: 403347
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1cnc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H19N5O/c1-14(19-11-16-5-3-4-6-18(16)25-19)26(2)21(27)17-12-23-20(24-13-17)15-7-9-22-10-8-15/h3-14,25H,1-2H3
• InChIKey: XRMODCWMKUJYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5423605
• LogD (pH = 7.4): 2.5442789
• Log P: 2.5443034
• 摩尔折射率: 114.8437 cm^3
• 极化性: 41.10251 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4