6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 651672
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC=C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: C=CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H22N4O4S/c1-3-10-22(2)12-14-6-9-16(18(24)21-14)17(23)20-11-13-4-7-15(8-5-13)27(19,25)26/h3-9H,1,10-12H2,2H3,(H,20,23)(H,21,24)(H2,19,25,26)
• InChIKey: OZBZXEFYMXLUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: 6-{[allyl(methyl)amino]methyl}-N-[4-(aminosulfonyl)benzyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8925495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0403836
• LogD (pH = 7.4): -0.40668932
• Log P: -0.05349857
• Molar Refractivity: 105.8613 cm^3
• Polarizability: 40.216892 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.02
• LOG S: -2.48
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 8