N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 591428
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(=O)Nc1cnc2n1CCCC2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O2/c23-17(20-16-11-19-15-7-3-4-9-22(15)16)18(24)21-10-8-13-5-1-2-6-14(13)12-21/h1-2,5-6,11H,3-4,7-10,12H2,(H,20,23)
• InChIKey: ACCZKUOIMPZKDJ-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}-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxoacetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.977668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9303569
• LogD (pH = 7.4): 1.5393342
• Log P: 1.5644549
• 摩尔折射率: 91.2955 cm^3
• 极化性: 34.109806 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2