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

• ChemBase ID: 328789
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: n12c(cc(nc1ccn2)C)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1cc(C)nc2n1ncc2)CO
• InChI: InChI=1S/C12H18N4OS/c1-9-7-12(15-10(8-17)4-6-18-2)16-11(14-9)3-5-13-16/h3,5,7,10,15,17H,4,6,8H2,1-2H3/t10-/m0/s1
• InChIKey: SMBBOUUGGPJQER-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72426367
• LogD (pH = 7.4): 0.72431266
• Log P: 0.7243133
• Molar Refractivity: 85.612 cm^3
• Polarizability: 28.182377 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.33
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6