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

• ChemBase编号: 631910
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H19N3O2/c1-14-22-19-13-24(12-11-18(19)20(25)23-14)21(26)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,23,25)
• InChIKey: HCVACCPVYZPPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.005055
• LogD (pH = 7.4): 1.9993902
• Log P: 2.005137
• 摩尔折射率: 101.1427 cm^3
• 极化性: 39.087784 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: 1.86
• LOG S: -3.31
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2