2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)pyridine

• ChemBase ID: 575020
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H12N4OS/c19-13(12-9-17-5-6-20-14(17)16-12)18-7-10(8-18)11-3-1-2-4-15-11/h1-6,9-10H,7-8H2
• InChIKey: OMLXLGDGJDLHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}azetidin-3-yl)pyridine
• Synonyms: 6-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -0.78

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.050166
• LogD (pH = 7.4): 1.0827383
• Log P: 1.083171
• Molar Refractivity: 86.733 cm^3
• Polarizability: 28.341913 Å^3
• Polar Surface Area: 50.5 Å^2