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

• ChemBase编号: 218033
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12nc3c(n1cc(n2CC(C)C)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC(Cn1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C)C
• InChI: InChI=1S/C13H17N5O2/c1-7(2)5-17-8(3)6-18-9-10(14-12(17)18)16(4)13(20)15-11(9)19/h6-7H,5H2,1-4H3,(H,15,19,20)
• InChIKey: QCOGMSICKACXNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273943
• PubChem CID: 16408016

理论计算性质

• Acid pKa: 9.109769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6433913
• LogD (pH = 7.4): 0.63517004
• Log P: 0.6435
• 摩尔折射率: 86.0744 cm^3
• 极化性: 27.115082 Å^3
• 极化表面积: 71.64 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