6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 315222
• 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)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H13FN4O3/c18-9-1-2-13-11(5-9)12(6-15(23)21-13)17(25)22-4-3-10-14(7-22)19-8-20-16(10)24/h1-2,5-6,8H,3-4,7H2,(H,21,23)(H,19,20,24)
• InChIKey: SFDBOJDATKXANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1H-quinolin-2-one
• 别名: 7-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09074033
• LogD (pH = 7.4): -0.09482945
• Log P: -0.09068424
• 摩尔折射率: 89.6966 cm^3
• 极化性: 32.103603 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 1