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

• ChemBase ID: 729220
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: c1(c(=O)[nH]c(cc1)CN(C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H20N4O4S/c1-20(2)10-12-5-8-14(16(22)19-12)15(21)18-9-11-3-6-13(7-4-11)25(17,23)24/h3-8H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H2,17,23,24)
• InChIKey: MGJDTIUNSHXWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(dimethylamino)methyl]-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-6-[(dimethylamino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896859
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1016817
• LogD (pH = 7.4): -1.3638892
• Log P: -0.7847484
• Molar Refractivity: 96.6986 cm^3
• Polarizability: 36.795704 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.01
• LOG S: -1.45
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 6