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

• ChemBase编号: 115169
• 分子式: C11H10N2O4
• 平均质量: 234.2081
• 单一同位素质量: 234.06405681
• SMILES: n12c(=O)c(c(nc1c(ccc2)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C11H10N2O4/c1-6-4-3-5-13-8(6)12-9(14)7(10(13)15)11(16)17-2/h3-5,14H,1-2H3
• InChIKey: DBHINTZQPOJCFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986392
• PubChem SID: 162099873
• PubChem CID: 45496394

理论计算性质

• Acid pKa: 6.303474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9726698
• LogD (pH = 7.4): -0.09231059
• Log P: 1.0360688
• 摩尔折射率: 69.4081 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: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.093

产品相关信息

• 纯度: 95+%