1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide

• ChemBase编号: 811841
• 分子式: C10H13Br2N5
• 平均质量: 363.05172
• 单一同位素质量: 360.95376944
• SMILES: Br.[n+]1(ccccc1)Cc1c(nc(nc1)N)N.[Br-]
• Canonical SMILES: Nc1ncc(c(n1)N)C[n+]1ccccc1.Br.[Br-]
• InChI: InChI=1S/C10H12N5.2BrH/c11-9-8(6-13-10(12)14-9)7-15-4-2-1-3-5-15;;/h1-6H,7H2,(H4,11,12,13,14);2*1H/q+1;;/p-1
• InChIKey: FIWQERMFYWEUSN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
• IUPAC传统名: 1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
• 别名: 1-[(2,4-DIAMINO-5-PYRIMIDINYL)METHYL]-PYRIDINIUM BROMIDE MONOHYDROBROMIDE

登记号

• CAS号: 562856-84-2

理论计算性质

• Acid pKa: 16.414804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6588154
• LogD (pH = 7.4): -3.8167205
• Log P: -3.7714405
• 摩尔折射率: 60.9937 cm^3
• 极化性: 21.510605 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%