N3-benzyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 685595
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C24H26N4O3/c1-16(2)28-14-20(23(30)25-12-18-9-5-4-6-10-18)22(29)21(15-28)24(31)26-13-19-11-7-8-17(3)27-19/h4-11,14-16H,12-13H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: MJBANHCIRNSZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-isopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-isopropyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7959037
• LogD (pH = 7.4): 1.881047
• Log P: 1.8822515
• Molar Refractivity: 118.8025 cm^3
• Polarizability: 45.29815 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -5.62
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6