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

• ChemBase编号: 376076
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCCCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCCCc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-22(14-8-7-11-18-9-3-1-4-10-18)27-16-15-20-21(17-27)25-23(26-24(20)29)19-12-5-2-6-13-19/h1-6,9-10,12-13H,7-8,11,14-17H2,(H,25,26,29)
• InChIKey: KMYGRTPIXXMKGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.525833
• LogD (pH = 7.4): 3.5165555
• Log P: 3.5259576
• 摩尔折射率: 114.5314 cm^3
• 极化性: 43.379963 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.89
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6