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

• ChemBase ID: 548364
• Molecular Formular: C21H25F3N4O3
• Molecular Mass: 438.4434096
• Monoisotopic Mass: 438.18787534
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccccn2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H25F3N4O3/c1-12(2)9-28-10-14(19(30)26-13(3)4)17(29)15(11-28)20(31)27-18(21(22,23)24)16-7-5-6-8-25-16/h5-8,10-13,18H,9H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: ICOOLNAWAZNTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-oxo-N3-(propan-2-yl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-1-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: 1-isobutyl-N-isopropyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.329222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4295468
• LogD (pH = 7.4): 2.4331589
• Log P: 2.437764
• Molar Refractivity: 108.538 cm^3
• Polarizability: 40.632164 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: 1.16
• LOG S: -6.13
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5