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

• ChemBase编号: 225276
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1(c(=O)n(c(=O)c2c1nc(c(C(=O)OC(C)C)c2)C)C)C
• Canonical SMILES: CC(OC(=O)c1cc2c(=O)n(C)c(=O)n(c2nc1C)C)C
• InChI: InChI=1S/C14H17N3O4/c1-7(2)21-13(19)9-6-10-11(15-8(9)3)16(4)14(20)17(5)12(10)18/h6-7H,1-5H3
• InChIKey: GKPQWQVESCZTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281186
• PubChem CID: 56737974

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.119702
• LogD (pH = 7.4): 1.1197048
• Log P: 1.119705
• 摩尔折射率: 75.7295 cm^3
• 极化性: 28.234367 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