N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 440913
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(C(=O)NC(c2c(ccc(c2)C)C)c2cnccc2)cn2c(ncc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C22H20N4O/c1-15-5-6-16(2)19(12-15)21(17-4-3-9-23-13-17)25-22(27)18-7-8-20-24-10-11-26(20)14-18/h3-14,21H,1-2H3,(H,25,27)
• InChIKey: OFWNNVJXIHGRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4575849
• LogD (pH = 7.4): 3.1261783
• Log P: 3.1517494
• 摩尔折射率: 106.7324 cm^3
• 极化性: 39.77619 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: 3.6
• LOG S: -3.57
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4