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

• ChemBase编号: 83691
• 分子式: C18H13ClN2O4
• 平均质量: 356.75982
• 单一同位素质量: 356.05638459
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1c2c(ccc1)cccc2
• Canonical SMILES: c1cc[n+]2c(c1)nc(cc2)c1cccc2c1cccc2.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C18H13N2.ClHO4/c1-2-8-15-14(6-1)7-5-9-16(15)17-11-13-20-12-4-3-10-18(20)19-17;2-1(3,4)5/h1-13H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: BPTWXEHDOIMBBW-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• MDL号: MFCD00178660
• PubChem SID: 162070808
• PubChem CID: 2780750

理论计算性质

• Acid pKa: 18.982862
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3683643
• LogD (pH = 7.4): 1.3683643
• Log P: 1.3683643
• 摩尔折射率: 81.4938 cm^3
• 极化性: 33.626114 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