2-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purin-8-yl}acetamide

• ChemBase编号: 223126
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c12c(n3c(n1)N(CC(=O)N)CC3)c(=O)n(c(=O)n2C)C
• Canonical SMILES: NC(=O)CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C11H14N6O3/c1-14-8-7(9(19)15(2)11(14)20)17-4-3-16(5-6(12)18)10(17)13-8/h3-5H2,1-2H3,(H2,12,18)
• InChIKey: BWRIEVHWKQZFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purin-8-yl}acetamide
• IUPAC传统名: 2-{1,3-dimethyl-2,4-dioxo-6H,7H-imidazo[1,2-g]purin-8-yl}acetamide

登记号

• PubChem SID: 164279036
• PubChem CID: 45490712

理论计算性质

• Acid pKa: 15.327396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2538362
• LogD (pH = 7.4): -1.2538359
• Log P: -1.253836
• 摩尔折射率: 69.6709 cm^3
• 极化性: 25.110981 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 2
• 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