N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 221702
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c(n(nc1)C)ncnc2NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cn1ncc2c1ncnc2NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N6/c1-22-16-13(9-21-22)15(19-10-20-16)17-7-6-11-8-18-14-5-3-2-4-12(11)14/h2-5,8-10,18H,6-7H2,1H3,(H,17,19,20)
• InChIKey: LOJSYYKLOBOERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

登记号

• PubChem SID: 164277612
• PubChem CID: 22590107

理论计算性质

• Acid pKa: 17.156496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0059533
• LogD (pH = 7.4): 1.9866276
• Log P: 2.0430675
• 摩尔折射率: 98.8674 cm^3
• 极化性: 33.50989 Å^3
• 极化表面积: 71.42 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