2-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 866241
• Molecular Formular: C17H12N6OS
• Molecular Mass: 348.38178
• Monoisotopic Mass: 348.07933003
• SMILES: n12c(nc(n2)Cc2ccccc2)[nH]c(c2nc3n(c2)ccs3)cc1=O
• Canonical SMILES: O=c1cc([nH]c2n1nc(n2)Cc1ccccc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H12N6OS/c24-15-9-12(13-10-22-6-7-25-17(22)19-13)18-16-20-14(21-23(15)16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,18,20,21)
• InChIKey: YFXBTWQTUYULEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-benzyl-5-imidazo[2,1-b][1,3]thiazol-6-yl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0613098
• LogD (pH = 7.4): 3.0623481
• Log P: 3.063782
• Molar Refractivity: 108.3328 cm^3
• Polarizability: 34.703682 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.69
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 3