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

• ChemBase ID: 701853
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9501164
• LogD (pH = 7.4): 2.9502072
• Log P: 2.9502084
• Molar Refractivity: 99.1158 cm^3
• Polarizability: 33.31822 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.99
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3