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

• ChemBase编号: 345307
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c2c(nc1)ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)c(N)c(cn2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16FN5O/c18-10-4-5-13-11(7-10)16(19)12(8-20-13)17(24)22-15-9-21-14-3-1-2-6-23(14)15/h4-5,7-9H,1-3,6H2,(H2,19,20)(H,22,24)
• InChIKey: JRMRDGSQKSILBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-6-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}quinoline-3-carboxamide
• IUPAC传统名: 4-amino-6-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}quinoline-3-carboxamide
• 别名: 4-amino-6-fluoro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9316
• LogD (pH = 7.4): 2.1298423
• Log P: 2.1756947
• 摩尔折射率: 89.4714 cm^3
• 极化性: 33.646553 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 2.76
• LOG S: -3.93
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2