N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine

• ChemBase编号: 217657
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c12c([nH]cn1)ncnc2NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C15H17N5O2/c1-21-11-4-3-10(7-12(11)22-2)5-6-16-14-13-15(18-8-17-13)20-9-19-14/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: LIUUGIOJOWHONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purin-6-amine

登记号

• PubChem SID: 164273567
• PubChem CID: 756683

理论计算性质

• Acid pKa: 9.871609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3274316
• LogD (pH = 7.4): 1.4628695
• Log P: 1.4684831
• 摩尔折射率: 84.3867 cm^3
• 极化性: 31.58234 Å^3
• 极化表面积: 84.95 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