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

• ChemBase编号: 637184
• 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)c(c2ncccc2cc1)O
• Canonical SMILES: O=C(c1ccc2c(c1O)nccc2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H14N4O3/c22-15-12(4-3-10-2-1-6-18-14(10)15)17(24)21-7-5-11-13(8-21)19-9-20-16(11)23/h1-4,6,9,22H,5,7-8H2,(H,19,20,23)
• InChIKey: JYEFCANHUHONHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.44
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 2
• Log P: 0.19

JChem

• 摩尔折射率: 87.4182 cm^3
• 极化性: 33.522034 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
• Acid pKa: 7.751839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80584306
• LogD (pH = 7.4): 0.65308815
• Log P: 0.81330234