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

• ChemBase编号: 332548
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c1-15-13-25-14-17(10-11-19(25)23-15)21(26)24-20(16-7-3-2-4-8-16)18-9-5-6-12-22-18/h2-14,20H,1H3,(H,24,26)
• InChIKey: OIZHTFGBEHFPMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8305798
• LogD (pH = 7.4): 2.4690351
• Log P: 2.489938
• 摩尔折射率: 100.7944 cm^3
• 极化性: 38.013123 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: 3.14
• LOG S: -3.08
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4