(2S)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 831167
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: n12c(nc(cc1N[C@@H](CCSC)CO)C)cc(n2)C
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc2n1nc(c2)C)CO
• InChI: InChI=1S/C13H20N4OS/c1-9-6-13(15-11(8-18)4-5-19-3)17-12(14-9)7-10(2)16-17/h6-7,11,15,18H,4-5,8H2,1-3H3/t11-/m0/s1
• InChIKey: QAEBQWUSPPHQTR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.83
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.85

JChem

• Molar Refractivity: 90.2035 cm^3
• Polarizability: 29.941374 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.104629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8552986
• LogD (pH = 7.4): 0.8556786
• Log P: 0.8556835