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

• ChemBase编号: 450328
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1c(C(C)C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)Nc1ccccc1C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)13-6-4-5-7-15(13)21-18(24)22-9-8-14-16(10-22)19-12(3)20-17(14)23/h4-7,11H,8-10H2,1-3H3,(H,21,24)(H,19,20,23)
• InChIKey: ZBMASCGUPSNWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[2-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(2-isopropylphenyl)-2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(2-isopropylphenyl)-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: 9.222117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6563622
• LogD (pH = 7.4): 1.650698
• Log P: 1.6564454
• 摩尔折射率: 94.6586 cm^3
• 极化性: 34.92406 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: 2.21
• LOG S: -3.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2