5-tert-butyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 633743
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: o1c(nnc1NCCc1nc(sc1)c1ccncc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCCc1csc(n1)c1ccncc1)(C)C
• InChI: InChI=1S/C16H19N5OS/c1-16(2,3)14-20-21-15(22-14)18-9-6-12-10-23-13(19-12)11-4-7-17-8-5-11/h4-5,7-8,10H,6,9H2,1-3H3,(H,18,21)
• InChIKey: HMFNVFUGPVTXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.806185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.539706
• LogD (pH = 7.4): 2.5431032
• Log P: 2.543163
• Molar Refractivity: 101.7367 cm^3
• Polarizability: 34.22816 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.05
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6