(2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 473329
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1c(noc1c1cnc(N[C@@H](CCSC)CO)cc1)C1CC1
• Canonical SMILES: CSCC[C@H](Nc1ccc(cn1)c1onc(n1)C1CC1)CO
• InChI: InChI=1S/C15H20N4O2S/c1-22-7-6-12(9-20)17-13-5-4-11(8-16-13)15-18-14(19-21-15)10-2-3-10/h4-5,8,10,12,20H,2-3,6-7,9H2,1H3,(H,16,17)/t12-/m0/s1
• InChIKey: ZABXHVGDVFSOEL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-4-(methylthio)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2435675
• LogD (pH = 7.4): 2.3533006
• Log P: 2.3549056
• Molar Refractivity: 99.9495 cm^3
• Polarizability: 33.577114 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -4.49
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7