9-hydroxy-2,4-dimethyl-5λ5-pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase编号: 310584
• 分子式: C10H11ClN2O5
• 平均质量: 274.65774
• 单一同位素质量: 274.03564914
• SMILES: [n+]12c(nc(cc1C)C)c(O)ccc2.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc(C)[n+]2c(n1)c(O)ccc2
• InChI: InChI=1S/C10H10N2O.ClHO4/c1-7-6-8(2)12-5-3-4-9(13)10(12)11-7;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)
• InChIKey: QFLISURJTPOAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2,4-dimethyl-5λ^5-pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• IUPAC传统名: 9-hydroxy-2,4-dimethyl-5λ^5-pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• 别名: 9-hydroxy-2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium perchlorate

登记号

• CAS号: 137044-55-4
• MDL号: MFCD00445851

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34951276
• LogD (pH = 7.4): 0.57366794
• Log P: -2.1608624
• 摩尔折射率: 51.6928 cm^3
• 极化性: 19.041174 Å^3
• 极化表面积: 37.22 Å^2