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

• ChemBase编号: 190344
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(nc3n1cc(n3CCO)c1ccc(cc1)OC)n(c(=O)n(c2=O)C)C
• Canonical SMILES: OCCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H19N5O4/c1-20-15-14(16(25)21(2)18(20)26)23-10-13(22(8-9-24)17(23)19-15)11-4-6-12(27-3)7-5-11/h4-7,10,24H,8-9H2,1-3H3
• InChIKey: NHBUVZYGYGFQGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246254
• PubChem CID: 632769

理论计算性质

• Acid pKa: 15.44556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11439862
• LogD (pH = 7.4): 0.11439998
• Log P: 0.1144
• 摩尔折射率: 109.8464 cm^3
• 极化性: 37.544098 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4
• 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