2-methyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 572694
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(n2c(nc1C)cccc2)C(=O)Nc1c(C(=O)N(c2ccccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1NC(=O)c1c(C)nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-16-21(27-15-9-8-14-20(27)24-16)22(28)25-19-13-7-6-12-18(19)23(29)26(2)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,25,28)
• InChIKey: QUPZZBDOJYDYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2-methyl-N-(2-{[methyl(phenyl)amino]carbonyl}phenyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6768055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8149567
• LogD (pH = 7.4): 2.8581746
• Log P: 2.8587563
• 摩尔折射率: 114.5883 cm^3
• 极化性: 42.118332 Å^3
• 极化表面积: 66.71 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: 3.06
• LOG S: -4.62
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4