N-[2-(3-methoxyphenyl)ethyl]-9H-purin-6-amine

• ChemBase编号: 222024
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c([nH]cn1)ncnc2NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H15N5O/c1-20-11-4-2-3-10(7-11)5-6-15-13-12-14(17-8-16-12)19-9-18-13/h2-4,7-9H,5-6H2,1H3,(H2,15,16,17,18,19)
• InChIKey: IRIANKHWMBCWDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277934
• PubChem CID: 39377562

理论计算性质

• Acid pKa: 9.871609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4851028
• LogD (pH = 7.4): 1.6205407
• Log P: 1.6261544
• 摩尔折射率: 77.9235 cm^3
• 极化性: 29.055536 Å^3
• 极化表面积: 75.72 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