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

• ChemBase编号: 225479
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: c12n(c(=O)[nH]c(=O)c1cc(C(=O)OC(C)C)c(n2)C)CCOC
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c2c1nc(C)c(c2)C(=O)OC(C)C
• InChI: InChI=1S/C15H19N3O5/c1-8(2)23-14(20)10-7-11-12(16-9(10)3)18(5-6-22-4)15(21)17-13(11)19/h7-8H,5-6H2,1-4H3,(H,17,19,21)
• InChIKey: BGYZOXGBKHMEJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281389
• PubChem CID: 56763674

理论计算性质

• Acid pKa: 9.0353775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8489255
• LogD (pH = 7.4): 0.839227
• Log P: 0.8490534
• 摩尔折射率: 81.8763 cm^3
• 极化性: 30.803328 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6
• 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