6-(3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 502618
• Molecular Formular: C17H12FN5OS
• Molecular Mass: 353.3734832
• Monoisotopic Mass: 353.07465925
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1ncncc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H12FN5OS/c18-12-3-1-2-11(6-12)14-8-23-15(9-25-17(23)22-14)16(24)20-7-13-4-5-19-10-21-13/h1-6,8-10H,7H2,(H,20,24)
• InChIKey: XINRUOCKORLFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-(4-pyrimidinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8441651
• LogD (pH = 7.4): 1.8457601
• Log P: 1.8457805
• Molar Refractivity: 103.1003 cm^3
• Polarizability: 35.09939 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -5.17
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4