1,3-dimethyl-8-(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 220605
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12c(n3c(n1)N(CC(=C)C)CC3)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(=C)CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H17N5O2/c1-8(2)7-17-5-6-18-9-10(14-12(17)18)15(3)13(20)16(4)11(9)19/h1,5-7H2,2-4H3
• InChIKey: AJSOVSHTKAVSRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276515
• PubChem CID: 42109046

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0497342
• LogD (pH = 7.4): 1.0497345
• Log P: 1.0497345
• 摩尔折射率: 75.2088 cm^3
• 极化性: 27.189503 Å^3
• 极化表面积: 61.68 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