1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 568090
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCC(C)C)C(=O)NC1CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)10-11-22-20(26)17-12-24(16-6-4-3-5-7-16)13-18(19(17)25)21(27)23-15-8-9-15/h12-16H,3-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: NSVJTUVTTAFCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-cyclopropyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5405054
• LogD (pH = 7.4): 2.540506
• Log P: 2.540506
• Molar Refractivity: 105.1451 cm^3
• Polarizability: 40.373936 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -6.59
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6