N3-cyclohexyl-1-cyclopentyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 574765
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)22-20(26)17-12-24(16-10-6-7-11-16)13-18(19(17)25)21(27)23-15-8-4-3-5-9-15/h12-16H,3-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ZYQXDUKASFOVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-cyclopentyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-cyclopentyl-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-1-cyclopentyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5921075
• LogD (pH = 7.4): 2.592108
• Log P: 2.592108
• Molar Refractivity: 105.0923 cm^3
• Polarizability: 40.373936 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -6.19
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 4