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

• ChemBase编号: 848363
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12nc(nc(c1cnn2C)NCCC1N(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H26N6/c1-11(2)14-19-15(13-10-18-22(4)16(13)20-14)17-8-7-12-6-5-9-21(12)3/h10-12H,5-9H2,1-4H3,(H,17,19,20)
• InChIKey: IWSJAWKAXPCDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.447277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2589452
• LogD (pH = 7.4): 0.13363561
• Log P: 2.2249734
• 摩尔折射率: 102.3348 cm^3
• 极化性: 34.22427 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.0
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5