N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 594030
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N4O2/c1-21-14-7-3-2-6-12(14)13(10-17(21)23)18(24)20-16-11-19-15-8-4-5-9-22(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,24)
• InChIKey: SLBYCWINTOGPLS-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}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71071565
• LogD (pH = 7.4): 1.3471442
• Log P: 1.3757309
• 摩尔折射率: 91.7134 cm^3
• 极化性: 33.921997 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: 1.84
• LOG S: -3.12
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 2