4-[7-(4-methyl-2-oxopentanoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 522279
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(=O)CC(C)C)CC2
• Canonical SMILES: CC(CC(=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C20H22N4O4/c1-11(2)9-16(25)20(28)24-8-7-14-15(10-24)22-18(23-19(14)27)13-5-3-12(4-6-13)17(21)26/h3-6,11H,7-10H2,1-2H3,(H2,21,26)(H,22,23,27)
• InChIKey: AHDDTFXTXUZBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(4-methyl-2-oxopentanoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(4-methyl-2-oxopentanoyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(4-methyl-2-oxopentanoyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.996564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92977035
• LogD (pH = 7.4): 0.92028874
• Log P: 0.9298953
• 摩尔折射率: 104.2074 cm^3
• 极化性: 38.661983 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5