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

• ChemBase ID: 795348
• 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)NC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H32N4O3/c1-20-10-12-21(13-11-20)17-30-27(34)24-18-32(16-14-22-7-5-6-15-29-22)19-25(26(24)33)28(35)31-23-8-3-2-4-9-23/h5-7,10-13,15,18-19,23H,2-4,8-9,14,16-17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: FGIKZOGPCYILCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4947724
• LogD (pH = 7.4): 3.5267782
• Log P: 3.527203
• Molar Refractivity: 135.7984 cm^3
• Polarizability: 51.85946 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -8.23
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8