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

• ChemBase编号: 218339
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c([nH]cn1)ncnc2NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNc2ncnc3c2nc[nH]3)ccc1OC
• InChI: InChI=1S/C14H15N5O2/c1-20-10-4-3-9(5-11(10)21-2)6-15-13-12-14(17-7-16-12)19-8-18-13/h3-5,7-8H,6H2,1-2H3,(H2,15,16,17,18,19)
• InChIKey: UIPBJXUABCBASK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274249
• PubChem CID: 11529329

理论计算性质

• Acid pKa: 9.867654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.046094
• LogD (pH = 7.4): 1.1744373
• Log P: 1.179822
• 摩尔折射率: 79.6317 cm^3
• 极化性: 29.817738 Å^3
• 极化表面积: 84.95 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