1-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 429221
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12c(c(nc(n1)CCC)NCCc1c([nH]c3c1cccc3)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2c(C)[nH]c3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6/c1-4-7-18-24-19(16-12-22-26(3)20(16)25-18)21-11-10-14-13(2)23-17-9-6-5-8-15(14)17/h5-6,8-9,12,23H,4,7,10-11H2,1-3H3,(H,21,24,25)
• InChIKey: ACTMRUCNWDLGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.27437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8745105
• LogD (pH = 7.4): 3.874706
• Log P: 3.8747087
• 摩尔折射率: 117.8694 cm^3
• 极化性: 40.72908 Å^3
• 极化表面积: 71.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.87
• 极化表面积: 71.42 Å^2