3-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol

• ChemBase ID: 764033
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1c(onc1CC(C)C)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)8-13-17-14(20-18-13)11-4-5-12(16-9-11)15-6-3-7-19/h4-5,9-10,19H,3,6-8H2,1-2H3,(H,15,16)
• InChIKey: YIPUPEMRDVPQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol
• Synonyms: 3-{[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9398439
• LogD (pH = 7.4): 2.062624
• Log P: 2.0644503
• Molar Refractivity: 89.6847 cm^3
• Polarizability: 29.397972 Å^3
• Polar Surface Area: 84.07 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: 2.08
• LOG S: -3.65
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6