1-ethyl-6-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 860393
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O4S/c1-3-20-12(2)4-9-15(17(20)22)16(21)19-11-10-13-5-7-14(8-6-13)25(18,23)24/h4-9H,3,10-11H2,1-2H3,(H,19,21)(H2,18,23,24)
• InChIKey: NWEAQPNCNIKIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-6-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42255285
• LogD (pH = 7.4): 0.42198345
• Log P: 0.42256027
• Molar Refractivity: 97.8284 cm^3
• Polarizability: 37.101227 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.06
• Polar Surface Area: 111.26 Å^2
• Rotatable Bonds: 6