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

• ChemBase编号: 80181
• 分子式: C10H12BrClN4O2
• 平均质量: 335.58488
• 单一同位素质量: 333.98321532
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)C
• Canonical SMILES: CC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)Cl
• InChI: InChI=1S/C10H12BrClN4O2/c1-5(12)4-16-6-7(13-9(16)11)14(2)10(18)15(3)8(6)17/h5H,4H2,1-3H3
• InChIKey: ZBSGWLNJPXFARW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00829248
• PubChem SID: 162067301
• PubChem CID: 2775889

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5994864
• LogD (pH = 7.4): 1.5994864
• Log P: 1.5994864
• 摩尔折射率: 71.2181 cm^3
• 极化性: 26.538317 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true