6-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 672056
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H19N5O/c1-14-7-8-19-23-17(13-24(19)12-14)20(26)22-11-16-5-3-4-6-18(16)25-10-9-21-15(25)2/h3-10,12-13H,11H2,1-2H3,(H,22,26)
• InChIKey: QDYKJJHYUZEEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.640183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3831679
• LogD (pH = 7.4): 2.2101274
• Log P: 2.34384
• 摩尔折射率: 111.5824 cm^3
• 极化性: 38.172974 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4