6-N-[2-(1H-indol-3-yl)ethyl]-9H-purine-2,6-diamine

• ChemBase编号: 222720
• 分子式: C15H15N7
• 平均质量: 293.3265
• 单一同位素质量: 293.13889352
• SMILES: n1c2c(c(nc1N)NCCc1c[nH]c3c1cccc3)nc[nH]2
• Canonical SMILES: Nc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H15N7/c16-15-21-13(12-14(22-15)20-8-19-12)17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7-8,18H,5-6H2,(H4,16,17,19,20,21,22)
• InChIKey: LWRGTISTGXYCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-N-[2-(1H-indol-3-yl)ethyl]-9H-purine-2,6-diamine
• IUPAC传统名: 6-N-[2-(1H-indol-3-yl)ethyl]-9H-purine-2,6-diamine

登记号

• PubChem SID: 164278630
• PubChem CID: 39378429

理论计算性质

• Acid pKa: 9.736677
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7320732
• LogD (pH = 7.4): 1.7306429
• Log P: 1.7324477
• 摩尔折射率: 87.1932 cm^3
• 极化性: 32.878082 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4
• 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