3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methanesulfonylphenyl)ethyl]propanamide

• ChemBase ID: 774875
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CCc2nc3n(c2)cccc3)C)cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)S(=O)(=O)C)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-14(15-6-9-17(10-7-15)26(2,24)25)20-19(23)11-8-16-13-22-12-4-3-5-18(22)21-16/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,20,23)
• InChIKey: PGPKZMUWTCQESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methanesulfonylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methanesulfonylphenyl)ethyl]propanamide
• Synonyms: 3-imidazo[1,2-a]pyridin-2-yl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.807892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37449375
• LogD (pH = 7.4): 1.0865004
• Log P: 1.1138725
• Molar Refractivity: 101.1751 cm^3
• Polarizability: 39.275112 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.45