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

• ChemBase ID: 425567
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1ncccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCc1ccccn1
• InChI: InChI=1S/C24H32N4O3/c1-24(2,3)27-23(31)20-16-28(18-10-5-4-6-11-18)15-19(21(20)29)22(30)26-14-12-17-9-7-8-13-25-17/h7-9,13,15-16,18H,4-6,10-12,14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: NWHYDCCRKMQNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.299271
• LogD (pH = 7.4): 2.3426833
• Log P: 2.3432682
• Molar Refractivity: 119.9502 cm^3
• Polarizability: 46.10872 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: 1.19
• LOG S: -7.12
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7