(2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 537170
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](CCSC)CO)C1CCCC1
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1cnn2C)C1CCCC1)CO
• InChI: InChI=1S/C16H25N5OS/c1-21-16-13(9-17-21)15(18-12(10-22)7-8-23-2)19-14(20-16)11-5-3-4-6-11/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
• InChIKey: YFASRMDTRCARIO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-(methylthio)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4187071
• LogD (pH = 7.4): 2.4188178
• Log P: 2.4188192
• Molar Refractivity: 107.4387 cm^3
• Polarizability: 36.381065 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.4
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7