8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 80191
• 分子式: C15H14BrClN4O3
• 平均质量: 413.65366
• 单一同位素质量: 411.99378001
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCOc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H14BrClN4O3/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)7-8-24-10-5-3-9(17)4-6-10/h3-6H,7-8H2,1-2H3
• InChIKey: YYVDFFXARRSGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
• 别名: 8-bromo-7-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD00829258
• PubChem SID: 162067311
• PubChem CID: 2775900

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7665157
• LogD (pH = 7.4): 2.7665157
• Log P: 2.7665157
• 摩尔折射率: 92.813 cm^3
• 极化性: 34.882233 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true