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

• ChemBase编号: 577999
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(O)cccc1)CC2
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H17N3O3/c24-17-9-5-4-8-15(17)20(26)23-11-10-14-16(12-23)21-18(22-19(14)25)13-6-2-1-3-7-13/h1-9,24H,10-12H2,(H,21,22,25)
• InChIKey: GLCVFSXGHLDOTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.111748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.55748
• LogD (pH = 7.4): 2.4816732
• Log P: 2.5585208
• 摩尔折射率: 98.6579 cm^3
• 极化性: 36.481785 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.0
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2