N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 735416
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-14-9-17(11-25-22(29)18-12-26-23(24-3)27-13-18)21-19(10-14)15(2)20(28-21)16-7-5-4-6-8-16/h4-10,12-13,28H,11H2,1-3H3,(H,25,29)(H,24,26,27)
• InChIKey: DIJPVDZWWSVGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.668894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6928241
• LogD (pH = 7.4): 3.692919
• Log P: 3.6929204
• 摩尔折射率: 117.6324 cm^3
• 极化性: 45.511486 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 3.7
• LOG S: -5.17
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5