2-(4-methylphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase编号: 83687
• 分子式: C15H13ClN2O4
• 平均质量: 320.72772
• 单一同位素质量: 320.05638459
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)C
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1ccc(cc1)c1cc[n+]2c(n1)cccc2
• InChI: InChI=1S/C15H13N2.ClHO4/c1-12-5-7-13(8-6-12)14-9-11-17-10-3-2-4-15(17)16-14;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SNCGJDOHZCVYGT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• IUPAC传统名: 2-(4-methylphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate ion
• 别名: 2-(4-methylphenyl)pyrido[1,2-a]pyrimidin-5-ium perchlorate

登记号

• MDL号: MFCD00178654
• PubChem SID: 162070804
• PubChem CID: 2780739

理论计算性质

• Acid pKa: 19.036928
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.89230895
• LogD (pH = 7.4): 0.89230895
• Log P: 0.89230895
• 摩尔折射率: 70.0848 cm^3
• 极化性: 27.740152 Å^3
• 极化表面积: 16.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true