1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 221245
• 分子式: C9H11N5O2
• 平均质量: 221.21594
• 单一同位素质量: 221.09127462
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n2c(n1)NCC2
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n1CCNc1n2
• InChI: InChI=1S/C9H11N5O2/c1-12-6-5(7(15)13(2)9(12)16)14-4-3-10-8(14)11-6/h3-4H2,1-2H3,(H,10,11)
• InChIKey: IRBZSBWYQZJUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164277155
• PubChem CID: 12506350

理论计算性质

• Acid pKa: 19.57528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.560144
• LogD (pH = 7.4): -0.5601424
• Log P: -0.5601424
• 摩尔折射率: 57.5293 cm^3
• 极化性: 20.152693 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 0
• 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