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

• ChemBase编号: 834528
• 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(CNc1nccc(C(=O)N)c1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1nccc(c1)C(=O)N
• InChI: InChI=1S/C22H19FN4O/c1-13-18-10-14(12-26-20-11-16(22(24)28)8-9-25-20)2-7-19(18)27-21(13)15-3-5-17(23)6-4-15/h2-11,27H,12H2,1H3,(H2,24,28)(H,25,26)
• InChIKey: JNOUFUONTUFDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869997
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6296172
• LogD (pH = 7.4): 3.718761
• Log P: 3.7200344
• 摩尔折射率: 109.4572 cm^3
• 极化性: 42.39996 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.17
• LOG S: -5.49
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5