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

• ChemBase编号: 436581
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H14N4O3/c22-15-7-12(10-3-1-2-4-13(10)20-15)17(24)21-6-5-11-14(8-21)18-9-19-16(11)23/h1-4,7,9H,5-6,8H2,(H,20,22)(H,18,19,23)
• InChIKey: HGBANYQWIYKZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23344778
• LogD (pH = 7.4): -0.2375316
• Log P: -0.23338617
• 摩尔折射率: 89.4802 cm^3
• 极化性: 32.362457 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: -0.26
• LOG S: -2.64
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 1