N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 503231
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C28H34N4O4/c1-20(2)32(15-16-36-4)28(35)25-19-31(14-12-23-7-5-6-13-29-23)18-24(26(25)33)27(34)30-17-22-10-8-21(3)9-11-22/h5-11,13,18-20H,12,14-17H2,1-4H3,(H,30,34)
• InChIKey: DQICIVOAXVSYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-isopropyl-N-(2-methoxyethyl)-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9758625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6455853
• LogD (pH = 7.4): 2.677591
• Log P: 2.678016
• Molar Refractivity: 139.8918 cm^3
• Polarizability: 53.28376 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -6.01
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9