N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 405150
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1c(nc(nc1)C)C)cc2)c1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c1-13-18-10-16(11-26-23(29)19-12-25-15(3)27-14(19)2)8-9-21(18)28-22(13)17-6-4-5-7-20(17)24/h4-10,12,28H,11H2,1-3H3,(H,26,29)
• InChIKey: IRHMHNQPUKYAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7928503
• LogD (pH = 7.4): 3.7931056
• Log P: 3.7931092
• 摩尔折射率: 111.8837 cm^3
• 极化性: 43.906166 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: 4.48
• LOG S: -5.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4