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

• ChemBase编号: 254948
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: n1(c(=O)n(c(=O)c2c1nc(C(=O)OCC)cc2)C)C
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C12H13N3O4/c1-4-19-11(17)8-6-5-7-9(13-8)14(2)12(18)15(3)10(7)16/h5-6H,4H2,1-3H3
• InChIKey: QAMKIINYQSIYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863441
• PubChem SID: 164310858
• PubChem CID: 28819031

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75761
• LogD (pH = 7.4): 0.7576101
• Log P: 0.7576101
• 摩尔折射率: 66.3472 cm^3
• 极化性: 24.665657 Å^3
• 极化表面积: 79.81 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): 0.863

产品相关信息

• 纯度: 95%