8-bromo-7-(3-bromopropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119303
• 分子式: C10H12Br2N4O2
• 平均质量: 380.03588
• 单一同位素质量: 377.93269964
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Br)CCCBr
• Canonical SMILES: BrCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H12Br2N4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-11)9(12)13-7/h3-5H2,1-2H3
• InChIKey: ZEPZVTPSJITTNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107487
• PubChem CID: 3405107

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4283664
• LogD (pH = 7.4): 1.4283664
• Log P: 1.4283664
• 摩尔折射率: 74.6482 cm^3
• 极化性: 27.612194 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true