ethyl 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate

• ChemBase编号: 254963
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1ccc(n2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H11N3O4/c1-3-18-10(16)7-5-4-6-8(12-7)14(2)11(17)13-9(6)15/h4-5H,3H2,1-2H3,(H,13,15,17)
• InChIKey: WZVXJHKTEWFGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate
• IUPAC传统名: ethyl 1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
• 别名: ethyl 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate

登记号

• MDL号: MFCD09863444
• PubChem SID: 164310873
• PubChem CID: 25489710

理论计算性质

• Acid pKa: 9.064261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5338169
• LogD (pH = 7.4): 0.5247332
• Log P: 0.533934
• 摩尔折射率: 61.4505 cm^3
• 极化性: 22.847103 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.229

产品相关信息

• 纯度: 95%