7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 502747
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H13FN4O3/c18-9-1-2-13-11(5-9)15(23)12(6-19-13)17(25)22-4-3-10-14(7-22)20-8-21-16(10)24/h1-2,5-6,8H,3-4,7H2,(H,19,23)(H,20,21,24)
• InChIKey: BPNKEESWKPTEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.737489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95574796
• LogD (pH = 7.4): 0.93718255
• Log P: 0.95600426
• 摩尔折射率: 87.6346 cm^3
• 极化性: 33.228634 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.99
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 1