2-fluoro-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-sulfamoylbenzamide

• ChemBase ID: 674650
• Molecular Formular: C16H16FN5O3S
• Molecular Mass: 377.3933432
• Monoisotopic Mass: 377.09578862
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc(S(=O)(=O)N)ccc1F)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H16FN5O3S/c1-2-13(14-9-22-7-3-6-19-16(22)21-14)20-15(23)11-8-10(26(18,24)25)4-5-12(11)17/h3-9,13H,2H2,1H3,(H,20,23)(H2,18,24,25)
• InChIKey: UDGMEAJSSYVADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.55078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52653307
• LogD (pH = 7.4): 0.5248545
• Log P: 0.5275756
• Molar Refractivity: 94.2473 cm^3
• Polarizability: 35.44203 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.53
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5