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

• ChemBase ID: 679282
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N(CCc1ccccn1)C)C1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-3-4-14-27-24(31)21-17-29(20-11-6-5-7-12-20)18-22(23(21)30)25(32)28(2)16-13-19-10-8-9-15-26-19/h8-10,15,17-18,20H,3-7,11-14,16H2,1-2H3,(H,27,31)
• InChIKey: XEAQTHWVQMIOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7929103
• LogD (pH = 7.4): 2.8362992
• Log P: 2.8368835
• Molar Refractivity: 124.9149 cm^3
• Polarizability: 47.94843 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -6.65
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7