2-methyl-4-oxo-N-(2-phenylphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 418752
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-14-22-19-13-25(12-11-17(19)20(26)23-14)21(27)24-18-10-6-5-9-16(18)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,24,27)(H,22,23,26)
• InChIKey: GOKOSBITKXABJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-(2-phenylphenyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-(2-phenylphenyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-biphenyl-2-yl-2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.222015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0585797
• LogD (pH = 7.4): 2.0529127
• Log P: 2.0586617
• 摩尔折射率: 105.604 cm^3
• 极化性: 40.422016 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2