N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 481431
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(n2cccc2)c(cc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)n1cccc1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H20N4O/c1-14-7-8-15(12-16(14)22-9-4-5-10-22)19(24)21-18-13-20-17-6-2-3-11-23(17)18/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,21,24)
• InChIKey: ASTLYXIVHINTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(pyrrol-1-yl)benzamide
• 别名: 4-methyl-3-(1H-pyrrol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.277373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8633888
• LogD (pH = 7.4): 3.5005202
• Log P: 3.5292041
• 摩尔折射率: 105.4269 cm^3
• 极化性: 35.97925 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3