6-tert-butyl-1-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 590769
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n2nccc2)ccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cccc(c1)n1cccn1)C(C)(C)C
• InChI: InChI=1S/C20H23N7/c1-20(2,3)19-24-17(16-13-23-26(4)18(16)25-19)21-12-14-7-5-8-15(11-14)27-10-6-9-22-27/h5-11,13H,12H2,1-4H3,(H,21,24,25)
• InChIKey: IROFINZGPBPROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.701387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.025173
• LogD (pH = 7.4): 4.0253224
• Log P: 4.0253243
• 摩尔折射率: 119.7144 cm^3
• 极化性: 40.894035 Å^3
• 极化表面积: 73.45 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: 2.97
• LOG S: -4.37
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5