1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 192164
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c12c(nc3n1cc([nH]3)c1ccccc1)n(c(=O)n(c2=O)C)C
• Canonical SMILES: O=c1c2c(nc3n2cc([nH]3)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H13N5O2/c1-18-12-11(13(21)19(2)15(18)22)20-8-10(16-14(20)17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
• InChIKey: UKMQTJFZUOZSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-7-phenyl-8H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164248074
• PubChem CID: 906099

理论计算性质

• Acid pKa: 14.301751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86369824
• LogD (pH = 7.4): 0.8636999
• Log P: 0.8637
• 摩尔折射率: 92.1942 cm^3
• 极化性: 30.773178 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds