8-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 226287
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c12nc3n(c1c(=O)[nH]c(=O)n2C)CCN3c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C14H13N5O3/c1-17-11-10(12(21)16-14(17)22)19-7-6-18(13(19)15-11)8-2-4-9(20)5-3-8/h2-5,20H,6-7H2,1H3,(H,16,21,22)
• InChIKey: WEZIMXBPNJNZKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282197
• PubChem CID: 42589792

理论计算性质

• Acid pKa: 9.382519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1033835
• LogD (pH = 7.4): 1.0989839
• Log P: 1.1034399
• 摩尔折射率: 77.8026 cm^3
• 极化性: 28.45747 Å^3
• 极化表面积: 90.7 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