(1S,2S)-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol

• ChemBase编号: 701853
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@@H](O)CCCC1)C(C)(C)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-16(2,3)15-19-13(10-9-17-21(4)14(10)20-15)18-11-7-5-6-8-12(11)22/h9,11-12,22H,5-8H2,1-4H3,(H,18,19,20)/t11-,12-/m0/s1
• InChIKey: ARIOMVNFTCEGLZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.587802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9501164
• LogD (pH = 7.4): 2.9502072
• Log P: 2.9502084
• 摩尔折射率: 99.1158 cm^3
• 极化性: 33.31822 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.99
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3