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

• ChemBase编号: 699157
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)Nc1c(cc(cc1)Cl)C)CC2
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O2/c1-13-11-15(22)7-8-17(13)24-21(28)26-10-9-16-18(12-26)23-19(25-20(16)27)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,24,28)(H,23,25,27)
• InChIKey: BTQBVUDOPNUTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3829553
• LogD (pH = 7.4): 3.3736742
• Log P: 3.3830767
• 摩尔折射率: 110.9843 cm^3
• 极化性: 40.851597 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: 3.99
• LOG S: -5.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2