2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 581048
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c12=NCCn1c(CC(=O)N1C(c3ncccc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1csc2=NCCn12
• InChI: InChI=1S/C16H18N4OS/c21-15(10-12-11-22-16-18-7-9-19(12)16)20-8-3-5-14(20)13-4-1-2-6-17-13/h1-2,4,6,11,14H,3,5,7-10H2
• InChIKey: LEGHSURVWRBWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14996982
• LogD (pH = 7.4): 0.77863616
• Log P: 0.79666144
• Molar Refractivity: 87.9009 cm^3
• Polarizability: 33.42105 Å^3
• Polar Surface Area: 48.8 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: 0.37
• LOG S: -0.51
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3