N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 578625
• 分子式: C22H19ClN4O
• 平均质量: 390.86546
• 单一同位素质量: 390.12473893
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1c(ncnc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2cncnc2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O/c1-13-18-9-17(23)8-16(10-25-22(28)19-11-24-12-26-14(19)2)21(18)27-20(13)15-6-4-3-5-7-15/h3-9,11-12,27H,10H2,1-2H3,(H,25,28)
• InChIKey: AFCUVDZPEHAVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.763327
• LogD (pH = 7.4): 3.7633486
• Log P: 3.7633495
• 摩尔折射率: 111.8477 cm^3
• 极化性: 44.360447 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: 4.47
• LOG S: -5.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4