2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 691564
• Molecular Formular: C13H15N5OS
• Molecular Mass: 289.3561
• Monoisotopic Mass: 289.09973113
• SMILES: c12nc(cn1ccs2)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCCCn1cncc1
• InChI: InChI=1S/C13H15N5OS/c19-12(15-2-1-4-17-5-3-14-10-17)8-11-9-18-6-7-20-13(18)16-11/h3,5-7,9-10H,1-2,4,8H2,(H,15,19)
• InChIKey: KGWXDWSYOZXVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[3-(imidazol-1-yl)propyl]acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34595844
• LogD (pH = 7.4): 0.13163093
• Log P: 0.20046946
• Molar Refractivity: 87.9728 cm^3
• Polarizability: 28.843866 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.66
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6