6-tert-butyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 334313
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnc1)CC(C)C)C(C)(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C18H27N7/c1-12(2)10-25-11-19-7-13(25)8-20-15-14-9-21-24(6)16(14)23-17(22-15)18(3,4)5/h7,9,11-12H,8,10H2,1-6H3,(H,20,22,23)
• InChIKey: VLXQTRPRCOZOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.804773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.610234
• LogD (pH = 7.4): 3.1444376
• Log P: 3.1803403
• 摩尔折射率: 112.8259 cm^3
• 极化性: 37.908794 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.44
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6