N5-[(3,4-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 489167
• Molecular Formular: C22H27F2N3O3
• Molecular Mass: 419.4648864
• Monoisotopic Mass: 419.20204818
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cc(c(cc1)F)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(c(c1)F)F)C(C)C)C)C
• InChI: InChI=1S/C22H27F2N3O3/c1-13(2)10-26(5)22(30)17-12-27(14(3)4)11-16(20(17)28)21(29)25-9-15-6-7-18(23)19(24)8-15/h6-8,11-14H,9-10H2,1-5H3,(H,25,29)
• InChIKey: QUIJUIMVCJJNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[(3,4-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[(3,4-difluorophenyl)methyl]-1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(3,4-difluorobenzyl)-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9159913
• LogD (pH = 7.4): 2.9159918
• Log P: 2.9159918
• Molar Refractivity: 111.3512 cm^3
• Polarizability: 41.603966 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -6.1
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5