N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 538853
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-28-18-7-8-19-14(10-18)9-17(25-19)13-22-20(27)15-11-23-21(24-12-15)26-16-5-3-2-4-6-16/h2-12,25H,13H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: FYRNMCIYJXLWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 2.8283231
• LogD (pH = 7.4): 2.8283267
• Log P: 2.8283286
• 摩尔折射率: 107.1694 cm^3
• 极化性: 41.258186 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.760748
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 2.49
• LOG S: -4.05
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4