2-({2-[(4-methoxyphenyl)amino]-9H-purin-6-yl}amino)ethan-1-ol

• ChemBase编号: 222556
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c(nc(c2c1[nH]cn2)NCCO)Nc1ccc(cc1)OC
• Canonical SMILES: OCCNc1nc(Nc2ccc(cc2)OC)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-14-19-12(15-6-7-21)11-13(20-14)17-8-16-11/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20)
• InChIKey: WWUQHFBJOHWYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methoxyphenyl)amino]-9H-purin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-[(4-methoxyphenyl)amino]-9H-purin-6-yl}amino)ethanol

登记号

• PubChem SID: 164278466
• PubChem CID: 39378223

理论计算性质

• Acid pKa: 9.711079
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.0414412
• LogD (pH = 7.4): 1.0397238
• Log P: 1.0416299
• 摩尔折射率: 83.2804 cm^3
• 极化性: 30.905685 Å^3
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 6
• 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