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

• ChemBase ID: 829307
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1cc(nc2n1ncc2)c1ccncc1)CO
• InChI: InChI=1S/C16H19N5OS/c1-23-9-5-13(11-22)19-16-10-14(12-2-6-17-7-3-12)20-15-4-8-18-21(15)16/h2-4,6-8,10,13,19,22H,5,9,11H2,1H3/t13-/m0/s1
• InChIKey: HSESULPTPHYDHV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3990654
• LogD (pH = 7.4): 1.408228
• Log P: 1.4083464
• Molar Refractivity: 103.6278 cm^3
• Polarizability: 36.46303 Å^3
• Polar Surface Area: 75.34 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: 1.36
• LOG S: -2.76
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 7