N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 569132
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C22H20N4O/c1-16-7-6-12-23-19(16)14-25(2)22(27)18-10-11-21-24-20(15-26(21)13-18)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3
• InChIKey: TWXUHARJOXWUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.947575
• LogD (pH = 7.4): 3.1885478
• Log P: 3.1923115
• 摩尔折射率: 106.5471 cm^3
• 极化性: 41.243183 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.18
• LOG S: -2.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4