1-(2-methoxyethyl)-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase编号: 122972
• 分子式: C11H13N3O6
• 平均质量: 283.23742
• 单一同位素质量: 283.08043515
• SMILES: c12c(c(=O)[nH]c(=O)n1CCOC)C(C(=O)O)CC(=O)N2
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c2c1NC(=O)CC2C(=O)O
• InChI: InChI=1S/C11H13N3O6/c1-20-3-2-14-8-7(9(16)13-11(14)19)5(10(17)18)4-6(15)12-8/h5H,2-4H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)
• InChIKey: UIOIPHFQPYILSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC传统名: 1-(2-methoxyethyl)-2,4,7-trioxo-3H,5H,6H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• 别名: 1-(2-methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162217325
• PubChem CID: 25251727

理论计算性质

• Acid pKa: 3.808297
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.644641
• LogD (pH = 7.4): -5.213168
• Log P: -1.9504069
• 摩尔折射率: 73.11 cm^3
• 极化性: 24.460732 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true