ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

• ChemBase编号: 124263
• 分子式: C11H10N2O4
• 平均质量: 234.2081
• 单一同位素质量: 234.06405681
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(16)7-6-12-9-8(14)4-3-5-13(9)10(7)15/h3-6,14H,2H2,1H3
• InChIKey: YSOFEUXECYEGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
• 别名: ethyl 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate

登记号

• PubChem SID: 162218616
• PubChem CID: 616445

理论计算性质

• Acid pKa: 9.435355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61446995
• LogD (pH = 7.4): 0.61053646
• Log P: 0.6145204
• 摩尔折射率: 60.4885 cm^3
• 极化性: 22.22194 Å^3
• 极化表面积: 79.2 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