7-benzyl-8-bromo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 83660
• 分子式: C14H13BrN4O2
• 平均质量: 349.18262
• 单一同位素质量: 348.02218768
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccccc1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)Br
• InChI: InChI=1S/C14H13BrN4O2/c1-17-11-10(12(20)18(2)14(17)21)19(13(15)16-11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: ZFIXVNHJYVUKFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00174404
• PubChem SID: 162070777
• PubChem CID: 736903

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2428946
• LogD (pH = 7.4): 2.2428946
• Log P: 2.2428946
• 摩尔折射率: 82.0686 cm^3
• 极化性: 30.356184 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