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

• ChemBase编号: 222234
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c2c(c(nc1N)NCc1c(cc(cc1)OC)OC)nc[nH]2
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O2/c1-21-9-4-3-8(10(5-9)22-2)6-16-12-11-13(18-7-17-11)20-14(15)19-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: JIEINQPPXGNNJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278144
• PubChem CID: 39377830

理论计算性质

• Acid pKa: 9.732767
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0293206
• LogD (pH = 7.4): 1.0278615
• Log P: 1.029682
• 摩尔折射率: 84.2781 cm^3
• 极化性: 30.96067 Å^3
• 极化表面积: 110.97 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