8-bromo-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119328
• 分子式: C9H11BrN4O2
• 平均质量: 287.11324
• 单一同位素质量: 286.00653761
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCC)Br
• Canonical SMILES: CCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3-4H2,1-2H3,(H,12,15,16)
• InChIKey: VGFFHBADFGHZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-3-methyl-7-propyl-1H-purine-2,6-dione
• 别名: 8-bromo-3-methyl-7-propyl-1H-purine-2,6(3H,7H)-dione

登记号

• PubChem SID: 162107502
• PubChem CID: 747357

理论计算性质

• Acid pKa: 9.222649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1739945
• LogD (pH = 7.4): 1.1676656
• Log P: 1.1740758
• 摩尔折射率: 61.8319 cm^3
• 极化性: 22.795069 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true