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

• ChemBase ID: 668409
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC(=C)C
• InChI: InChI=1S/C28H32N4O3/c1-5-32(17-20(2)3)28(35)25-19-31(15-13-23-8-6-7-14-29-23)18-24(26(25)33)27(34)30-16-22-11-9-21(4)10-12-22/h6-12,14,18-19H,2,5,13,15-17H2,1,3-4H3,(H,30,34)
• InChIKey: YMSBVRFWRILFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2505965
• LogD (pH = 7.4): 3.2826028
• Log P: 3.2830276
• Molar Refractivity: 137.8742 cm^3
• Polarizability: 52.346905 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -7.05
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 9