2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 585416
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c12nc(CC(=O)N3CC(C3)c3ccncc3)cn1ccs2
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H14N4OS/c20-14(7-13-10-18-5-6-21-15(18)17-13)19-8-12(9-19)11-1-3-16-4-2-11/h1-6,10,12H,7-9H2
• InChIKey: AVHHFEFDSROSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• Synonyms: 6-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6133283
• LogD (pH = 7.4): 0.7392745
• Log P: 0.74114877
• Molar Refractivity: 91.3145 cm^3
• Polarizability: 30.373272 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -1.39
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3