1-benzyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 544820
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C24H32N4O3/c1-6-12-25-22(30)19-14-28(13-18-10-8-7-9-11-18)15-20(21(19)29)23(31)26-16-24(2,3)17-27(4)5/h6-11,14-15H,1,12-13,16-17H2,2-5H3,(H,25,30)(H,26,31)
• InChIKey: XMGVNMSTYHEJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79824156
• LogD (pH = 7.4): 0.9281591
• Log P: 2.170755
• Molar Refractivity: 123.9166 cm^3
• Polarizability: 47.173004 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -4.48
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 9