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

• ChemBase ID: 588300
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](CCSC)CO)c1ccncc1
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1cnn2C)c1ccncc1)CO
• InChI: InChI=1S/C16H20N6OS/c1-22-16-13(9-18-22)15(19-12(10-23)5-8-24-2)20-14(21-16)11-3-6-17-7-4-11/h3-4,6-7,9,12,23H,5,8,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: CQBCNBUYUJBTSZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.470617
• LogD (pH = 7.4): 1.4726897
• Log P: 1.4727162
• Molar Refractivity: 119.4673 cm^3
• Polarizability: 37.355564 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -2.54
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7