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

• ChemBase ID: 486315
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c12nc(CC(=O)N3C(c4ncccc4)CCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H16N4OS/c21-15(10-12-11-19-8-9-22-16(19)18-12)20-7-3-5-14(20)13-4-1-2-6-17-13/h1-2,4,6,8-9,11,14H,3,5,7,10H2
• InChIKey: QYWXBDBOIPQIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.03
• LOG S: -1.91
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 95.2834 cm^3
• Polarizability: 32.207966 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6354959
• LogD (pH = 7.4): 1.6629295
• Log P: 1.6632853