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

• ChemBase ID: 376553
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC
• InChI: InChI=1S/C26H30N4O3/c1-4-30(5-2)26(33)23-18-29(15-13-21-8-6-7-14-27-21)17-22(24(23)31)25(32)28-16-20-11-9-19(3)10-12-20/h6-12,14,17-18H,4-5,13,15-16H2,1-3H3,(H,28,32)
• InChIKey: JCPLZWFNTYFIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.632794
• LogD (pH = 7.4): 2.6647995
• Log P: 2.6652246
• Molar Refractivity: 129.1781 cm^3
• Polarizability: 48.90491 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -6.58
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7