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

• ChemBase编号: 769939
• 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)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N4O2/c1-24-17-10-13(12-6-2-3-7-14(12)20-17)18(23)21-16-11-19-15-8-4-5-9-22(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,23)
• InChIKey: DIXJJJPAFNTPQT-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-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxyquinoline-4-carboxamide
• 别名: 2-methoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.518716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9834954
• LogD (pH = 7.4): 2.6200511
• Log P: 2.648705
• 摩尔折射率: 91.3313 cm^3
• 极化性: 35.369865 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3