8-fluoro-2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 453620
• Molecular Formular: C16H14FN5OS
• Molecular Mass: 343.3786632
• Monoisotopic Mass: 343.09030931
• SMILES: c12nc(cn1ncs2)C(NCc1nc2c(c(c1)O)cccc2F)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H14FN5OS/c1-9(13-7-22-16(21-13)24-8-19-22)18-6-10-5-14(23)11-3-2-4-12(17)15(11)20-10/h2-5,7-9,18H,6H2,1H3,(H,20,23)
• InChIKey: VQCAFXVLSZDOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9699335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7724096
• LogD (pH = 7.4): 2.7411323
• Log P: 2.7940185
• Molar Refractivity: 109.0378 cm^3
• Polarizability: 34.63888 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -3.74
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4