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

• ChemBase编号: 222421
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c2c(c(nc1N)NCCc1cc(OC)ccc1)nc[nH]2
• Canonical SMILES: COc1cccc(c1)CCNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O/c1-21-10-4-2-3-9(7-10)5-6-16-12-11-13(18-8-17-11)20-14(15)19-12/h2-4,7-8H,5-6H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: CXVFJSZTAJJHKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278331
• PubChem CID: 39378075

理论计算性质

• Acid pKa: 9.736677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4756399
• LogD (pH = 7.4): 1.4742097
• Log P: 1.4760145
• 摩尔折射率: 82.5699 cm^3
• 极化性: 30.193336 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 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