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

• ChemBase编号: 527413
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H17N3O2/c24-19-17-10-11-23(12-18(17)21-13-22-19)20(25)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,22,24)
• InChIKey: JSUKWGCOTAXZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9563663
• LogD (pH = 7.4): 1.9522933
• Log P: 1.9564383
• 摩尔折射率: 96.6522 cm^3
• 极化性: 37.24318 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2