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

• ChemBase编号: 854575
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C19H20N4O2/c1-13(24)15-11-22(16-7-3-2-6-14(15)16)12-19(25)21-18-10-20-17-8-4-5-9-23(17)18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,21,25)
• InChIKey: ISRDCOXJMUZOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0821744
• LogD (pH = 7.4): 1.7252289
• Log P: 1.75475
• 摩尔折射率: 95.8477 cm^3
• 极化性: 37.03953 Å^3
• 极化表面积: 68.92 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: 1.54
• LOG S: -2.97
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4