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

• ChemBase编号: 332217
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1c(ncnc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1cncnc1C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O/c1-13-17-9-15(10-25-22(28)18-11-24-12-26-14(18)2)7-8-20(17)27-21(13)16-5-3-4-6-19(16)23/h3-9,11-12,27H,10H2,1-2H3,(H,25,28)
• InChIKey: RKNHBTBATZPEHQ-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}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2015085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.301984
• LogD (pH = 7.4): 3.302006
• Log P: 3.302007
• 摩尔折射率: 107.2593 cm^3
• 极化性: 42.139755 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: 4.19
• LOG S: -5.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4