methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase编号: 116762
• 分子式: C11H11N3O5
• 平均质量: 265.22214
• 单一同位素质量: 265.06987047
• SMILES: c12c(n(c(=O)n(c1=O)C)C)[nH]c(=O)cc2C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H11N3O5/c1-13-8-7(9(16)14(2)11(13)18)5(10(17)19-3)4-6(15)12-8/h4H,1-3H3,(H,12,15)
• InChIKey: XYELLQRXGRPSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC传统名: methyl 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-5-carboxylate
• 别名: methyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylate

登记号

• MDL号: MFCD09463151
• PubChem SID: 162101855
• PubChem CID: 294685

理论计算性质

• Acid pKa: 8.855852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0905646
• LogD (pH = 7.4): -1.1036078
• Log P: -1.0903951
• 摩尔折射率: 72.5849 cm^3
• 极化性: 23.665897 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.863

产品相关信息

• 纯度: 95+%