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

• ChemBase ID: 740740
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCOC(C)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CC(OCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C27H32N4O4/c1-19(2)35-15-13-29-26(33)23-17-31(14-11-22-6-4-5-12-28-22)18-24(25(23)32)27(34)30-16-21-9-7-20(3)8-10-21/h4-10,12,17-19H,11,13-16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: WLEWPBFDILCXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4219096
• LogD (pH = 7.4): 2.453915
• Log P: 2.45434
• Molar Refractivity: 134.9951 cm^3
• Polarizability: 51.443916 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -6.42
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 10