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

• ChemBase编号: 843117
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-13-10-19(25)23(15-7-3-2-6-14(13)15)12-18(24)21-17-11-20-16-8-4-5-9-22(16)17/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,21,24)
• InChIKey: BWOBQRDDVODKSP-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-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
• 别名: 2-(4-methyl-2-oxoquinolin-1(2H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.122328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.987979
• LogD (pH = 7.4): 1.6322329
• Log P: 1.6620216
• 摩尔折射率: 96.0808 cm^3
• 极化性: 35.766254 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3