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

• ChemBase编号: 842892
• 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)c1cnc(nc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2cnc(nc2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O/c1-13-19-9-18(23)8-16(10-26-22(28)17-11-24-14(2)25-12-17)21(19)27-20(13)15-6-4-3-5-7-15/h3-9,11-12,27H,10H2,1-2H3,(H,26,28)
• InChIKey: NPJICGBMXUPVGY-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]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.138055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.00958
• LogD (pH = 7.4): 4.009598
• Log P: 4.0095987
• 摩尔折射率: 111.8806 cm^3
• 极化性: 44.36129 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: 4.29
• LOG S: -5.71
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4