6-(5-fluoroquinolin-8-yl)pyridine-2-carboxamide

• ChemBase编号: 770865
• 分子式: C15H10FN3O
• 平均质量: 267.2578032
• 单一同位素质量: 267.08079018
• SMILES: c1(c2c(c(cc1)F)cccn2)c1nc(C(=O)N)ccc1
• Canonical SMILES: NC(=O)c1cccc(n1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C15H10FN3O/c16-11-7-6-10(14-9(11)3-2-8-18-14)12-4-1-5-13(19-12)15(17)20/h1-8H,(H2,17,20)
• InChIKey: BDQKIYVBMJXDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-fluoroquinolin-8-yl)pyridine-2-carboxamide
• IUPAC传统名: 6-(5-fluoroquinolin-8-yl)pyridine-2-carboxamide
• 别名: 6-(5-fluoroquinolin-8-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.384904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3233135
• LogD (pH = 7.4): 2.3254688
• Log P: 2.3254962
• 摩尔折射率: 71.5094 cm^3
• 极化性: 29.495329 Å^3
• 极化表面积: 68.87 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: 1.08
• LOG S: -2.07
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2