7-(2-hydroxybenzoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 741123
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C15H15N3O3/c1-9-16-12-8-18(7-6-10(12)14(20)17-9)15(21)11-4-2-3-5-13(11)19/h2-5,19H,6-8H2,1H3,(H,16,17,20)
• InChIKey: FPXMQSGNLVYKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxybenzoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-hydroxybenzoyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-hydroxybenzoyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.1340275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7033514
• LogD (pH = 7.4): 0.6311542
• Log P: 0.70434636
• 摩尔折射率: 77.9874 cm^3
• 极化性: 28.774948 Å^3
• 极化表面积: 82.0 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: 0.41
• LOG S: -1.05
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 1