6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 320926
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: n12c(sc(n2)CCc2nc3n(c2)cccc3)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C16H18N6S/c1-11(2)9-14-18-19-16-22(14)20-15(23-16)7-6-12-10-21-8-4-3-5-13(21)17-12/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: VXDZBSAYIFQZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 2-[2-(3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5772687
• LogD (pH = 7.4): 2.3994298
• Log P: 2.4396267
• Molar Refractivity: 113.2607 cm^3
• Polarizability: 33.614548 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.15
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 5