4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide

• ChemBase ID: 585023
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n12c(ncc1CCNC(=O)c1ccc(C#CC(O)(C)C)cc1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-21(2,26)12-10-16-6-8-17(9-7-16)20(25)22-13-11-18-15-23-19-5-3-4-14-24(18)19/h3-9,14-15,26H,11,13H2,1-2H3,(H,22,25)
• InChIKey: JSEXOOPZRZEWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.225143
• LogD (pH = 7.4): 1.9061775
• Log P: 1.9419457
• Molar Refractivity: 100.7718 cm^3
• Polarizability: 38.110523 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.85
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6