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

• ChemBase ID: 678091
• Molecular Formular: C24H27F3N4O3
• Molecular Mass: 476.4913896
• Monoisotopic Mass: 476.2035254
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C24H27F3N4O3/c25-24(26,27)21(19-8-4-5-11-28-19)30-23(34)18-14-31(16-9-10-16)13-17(20(18)32)22(33)29-12-15-6-2-1-3-7-15/h4-5,8,11,13-16,21H,1-3,6-7,9-10,12H2,(H,29,33)(H,30,34)
• InChIKey: BEKGVRCXHXTKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.170914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9916825
• LogD (pH = 7.4): 2.9933593
• Log P: 2.9999256
• Molar Refractivity: 118.5826 cm^3
• Polarizability: 44.682854 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: 1.87
• LOG S: -7.05
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7