2-[(2-fluorophenyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 538879
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CNc1c(F)cccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CNc1ccccc1F
• InChI: InChI=1S/C15H17FN4O/c16-11-5-1-2-6-12(11)17-10-15(21)19-14-9-18-13-7-3-4-8-20(13)14/h1-2,5-6,9,17H,3-4,7-8,10H2,(H,19,21)
• InChIKey: GAAQPVIFWZGWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(2-fluorophenyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N~2~-(2-fluorophenyl)-N~1~-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.01515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8158011
• LogD (pH = 7.4): 1.4603996
• Log P: 1.4901445
• 摩尔折射率: 79.8719 cm^3
• 极化性: 28.938448 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.43
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4