2-methyl-N-[(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methyl]propanamide

• ChemBase编号: 685808
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1ccc(CNC(=O)C(C)C)cc1)CC2
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)18(25)21-10-14-4-6-15(7-5-14)20(27)24-9-8-16-17(11-24)22-13(3)23-19(16)26/h4-7,12H,8-11H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: OFBQPIHQIQFNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[(4-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)methyl]propanamide
• 别名: 2-methyl-N-{4-[(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54597104
• LogD (pH = 7.4): 0.5403021
• Log P: 0.5460489
• 摩尔折射率: 103.1251 cm^3
• 极化性: 38.56379 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4