N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 836850
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C23H22N4O/c1-15-6-9-21-25-20(14-27(21)13-15)23(28)26-22(19-5-4-10-24-12-19)18-8-7-16(2)17(3)11-18/h4-14,22H,1-3H3,(H,26,28)
• InChIKey: JDABUXKBFFKUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(3-pyridinyl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6635475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9778812
• LogD (pH = 7.4): 4.050021
• Log P: 4.051021
• 摩尔折射率: 111.4016 cm^3
• 极化性: 41.546867 Å^3
• 极化表面积: 59.29 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: 4.42
• LOG S: -4.38
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4