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

• ChemBase ID: 758651
• Molecular Formular: C19H25N5O4S
• Molecular Mass: 419.4979
• Monoisotopic Mass: 419.16272531
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCNCC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCNCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H25N5O4S/c20-29(27,28)16-5-2-14(3-6-16)12-22-18(25)17-7-4-15(23-19(17)26)13-24-10-1-8-21-9-11-24/h2-7,21H,1,8-13H2,(H,22,25)(H,23,26)(H2,20,27,28)
• InChIKey: FGXVCSMYIDGEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131714
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.0552087
• LogD (pH = 7.4): -3.7583115
• Log P: -1.8971138
• Molar Refractivity: 112.3194 cm^3
• Polarizability: 43.107967 Å^3
• Polar Surface Area: 133.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.82
• LOG S: -2.01
• Polar Surface Area: 137.39 Å^2
• Rotatable Bonds: 6