ethyl 1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 186598
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(c2)C(=O)OCC)C)C)C
• Canonical SMILES: CCOC(=O)c1cc2c(=O)n(C)c(=O)n(c2nc1C)C
• InChI: InChI=1S/C13H15N3O4/c1-5-20-12(18)8-6-9-10(14-7(8)2)15(3)13(19)16(4)11(9)17/h6H,5H2,1-4H3
• InChIKey: PDWJEGJIBINKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• PubChem SID: 164242508
• PubChem CID: 933084

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70312697
• LogD (pH = 7.4): 0.7031299
• Log P: 0.7031299
• 摩尔折射率: 71.3107 cm^3
• 极化性: 26.41045 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds