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

• ChemBase编号: 619698
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N4O/c1-12-5-6-15-14(10-12)13(7-8-19-15)18(23)21-17-11-20-16-4-2-3-9-22(16)17/h5-8,10-11H,2-4,9H2,1H3,(H,21,23)
• InChIKey: HBNZTJWDTQFDJY-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}-6-methylquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-6-methylquinoline-4-carboxamide
• 别名: 6-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0599174
• LogD (pH = 7.4): 2.6967044
• Log P: 2.7253401
• 摩尔折射率: 89.5958 cm^3
• 极化性: 34.622093 Å^3
• 极化表面积: 59.81 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: 2.37
• LOG S: -3.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2