9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase编号: 95431
• 分子式: C11H9Cl2F3N2O4
• 平均质量: 361.1013696
• 单一同位素质量: 359.9891468
• SMILES: [n+]12c(nc(cc1C)C)c(cc(c2)C(F)(F)F)Cl.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc(C)[n+]2c(n1)c(Cl)cc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N2.ClHO4/c1-6-3-7(2)17-5-8(11(13,14)15)4-9(12)10(17)16-6;2-1(3,4)5/h3-5H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YRTMXBORWRITQJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• IUPAC传统名: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate ion
• 别名: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-5-ium perchlorate

登记号

• MDL号: MFCD00102196
• PubChem SID: 162082080
• PubChem CID: 2779759

理论计算性质

• Acid pKa: 17.644333
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.37540385
• LogD (pH = 7.4): -0.37540385
• Log P: -0.37540385
• 摩尔折射率: 60.4904 cm^3
• 极化性: 21.60053 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: false