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

• ChemBase ID: 387969
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: c1(c(=O)c(cn(c1)C(C)C)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)C(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-15(2)28-12-17(21(29)18(13-28)23(31)27-24(3,4)5)22(30)25-11-20-26-19(14-32-20)16-9-7-6-8-10-16/h6-10,12-15H,11H2,1-5H3,(H,25,30)(H,27,31)
• InChIKey: PVGVAJMFYSXWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9815845
• LogD (pH = 7.4): 2.9816024
• Log P: 2.9816034
• Molar Refractivity: 125.3827 cm^3
• Polarizability: 49.086918 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: 1.81
• LOG S: -7.39
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6