2-hydroxy-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 627788
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c12n(cc(n1)CCNC(=O)c1c(nccc1)O)ccs2
• Canonical SMILES: O=C(c1cccnc1O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C13H12N4O2S/c18-11-10(2-1-4-14-11)12(19)15-5-3-9-8-17-6-7-20-13(17)16-9/h1-2,4,6-8H,3,5H2,(H,14,18)(H,15,19)
• InChIKey: WNUDEDULTYILFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0360775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6143638
• LogD (pH = 7.4): 1.6325065
• Log P: 1.6337446
• Molar Refractivity: 86.4148 cm^3
• Polarizability: 27.87119 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.83
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4