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

• ChemBase编号: 225367
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: c12nc3c(n1cc(n2c1cc(O)ccc1)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: Oc1cccc(c1)n1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C15H13N5O3/c1-8-7-19-11-12(18(2)15(23)17-13(11)22)16-14(19)20(8)9-4-3-5-10(21)6-9/h3-7,21H,1-2H3,(H,17,22,23)
• InChIKey: WCUXYURPHKHGIK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281277
• PubChem CID: 18286993

理论计算性质

• Acid pKa: 9.063204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40698045
• LogD (pH = 7.4): 0.39781576
• Log P: 0.4071
• 摩尔折射率: 104.408 cm^3
• 极化性: 30.685106 Å^3
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 1
• 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