N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 738147
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H32N4O3S/c1-27(2,3)30-26(34)21-16-31(19-12-8-5-9-13-19)15-20(24(21)32)25(33)28-14-23-29-22(17-35-23)18-10-6-4-7-11-18/h4,6-7,10-11,15-17,19H,5,8-9,12-14H2,1-3H3,(H,28,33)(H,30,34)
• InChIKey: CHXHKRPMKKAZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-cyclohexyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.24924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.007472
• LogD (pH = 7.4): 4.00749
• Log P: 4.007491
• Molar Refractivity: 137.2295 cm^3
• Polarizability: 53.882305 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -8.62
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7