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

• ChemBase编号: 453687
• 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)CC(C(=O)C)C)CC2
• Canonical SMILES: CC(C(=O)C)CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H22N4O4/c1-11(12(2)25)9-17(26)24-8-7-15-16(10-24)22-19(23-20(15)28)14-5-3-13(4-6-14)18(21)27/h3-6,11H,7-10H2,1-2H3,(H2,21,27)(H,22,23,28)
• InChIKey: PFWYYDLVQFLWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methyl-4-oxopentanoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(3-methyl-4-oxopentanoyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(3-methyl-4-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: 8.996569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.094098546
• LogD (pH = 7.4): -0.10357988
• Log P: -0.09397345
• 摩尔折射率: 104.1038 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: 0.68
• LOG S: -2.57
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5