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

• ChemBase ID: 408725
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@@H](CCSC)CO)c(nn2C)C
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1c(C)nn2C)c1ccccn1)CO
• InChI: InChI=1S/C17H22N6OS/c1-11-14-16(19-12(10-24)7-9-25-3)20-15(13-6-4-5-8-18-13)21-17(14)23(2)22-11/h4-6,8,12,24H,7,9-10H2,1-3H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: AKVADDDTGMFRDP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.0604227
• LogD (pH = 7.4): 2.0605555
• Log P: 2.0605571
• Molar Refractivity: 123.6868 cm^3
• Polarizability: 39.12631 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.091478
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.83
• LOG S: -2.52
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5