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

• ChemBase编号: 852031
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cnc(nc2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-14-9-18(11-26-23(28)19-12-24-16(3)25-13-19)22-20(10-14)15(2)21(27-22)17-7-5-4-6-8-17/h4-10,12-13,27H,11H2,1-3H3,(H,26,28)
• InChIKey: TUGXDPHCIWQRMM-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-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.160203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9451988
• LogD (pH = 7.4): 3.9452167
• Log P: 3.9452176
• 摩尔折射率: 112.117 cm^3
• 极化性: 44.317184 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4