methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 225296
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1(c2c(c(=O)[nH]c1=O)cc(c(n2)C)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)c1cc2c(=O)[nH]c(=O)n(c2nc1C)CCc1ccccc1
• InChI: InChI=1S/C18H17N3O4/c1-11-13(17(23)25-2)10-14-15(19-11)21(18(24)20-16(14)22)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,20,22,24)
• InChIKey: CGPTYIOYWQRJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• PubChem SID: 164281206
• PubChem CID: 56737845

理论计算性质

• Acid pKa: 9.040367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1356537
• LogD (pH = 7.4): 2.1260648
• Log P: 2.13578
• 摩尔折射率: 91.033 cm^3
• 极化性: 34.08958 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 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