N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 831892
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n1n(c2c(c1C)c(ncn2)NCc1[nH]c2c(c1)cccc2)C
• Canonical SMILES: Cn1nc(c2c1ncnc2NCc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H16N6/c1-10-14-15(18-9-19-16(14)22(2)21-10)17-8-12-7-11-5-3-4-6-13(11)20-12/h3-7,9,20H,8H2,1-2H3,(H,17,18,19)
• InChIKey: QYNHJZILJHLUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1H-indol-2-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.613978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96343356
• LogD (pH = 7.4): 1.7723888
• Log P: 1.8057775
• 摩尔折射率: 98.5814 cm^3
• 极化性: 33.50523 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -4.29
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3