8-(2,5-dimethoxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 226240
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c12nc3c(n1CCN2c1cc(ccc1OC)OC)c(=O)[nH]c(=O)n3C
• Canonical SMILES: COc1ccc(cc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C)OC
• InChI: InChI=1S/C16H17N5O4/c1-19-13-12(14(22)18-16(19)23)21-7-6-20(15(21)17-13)10-8-9(24-2)4-5-11(10)25-3/h4-5,8H,6-7H2,1-3H3,(H,18,22,23)
• InChIKey: JZOCYZXGWAXKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethoxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-(2,5-dimethoxyphenyl)-1-methyl-3H,6H,7H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164282150
• PubChem CID: 6497159

理论计算性质

• Acid pKa: 9.445451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.091614
• LogD (pH = 7.4): 1.0878134
• Log P: 1.0916628
• 摩尔折射率: 88.7481 cm^3
• 极化性: 32.903786 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3
• 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