6-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-purine-2,6-diamine

• ChemBase编号: 219712
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c2c(c(nc1N)NCCc1cc(c(cc1)OC)OC)nc[nH]2
• Canonical SMILES: COc1cc(CCNc2nc(N)nc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)
• InChIKey: HJTKPCKUPKRWOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275622
• PubChem CID: 16409604

理论计算性质

• Acid pKa: 9.736677
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3179686
• LogD (pH = 7.4): 1.3165385
• Log P: 1.3183432
• 摩尔折射率: 89.0331 cm^3
• 极化性: 32.725277 Å^3
• 极化表面积: 110.97 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