5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 471474
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H19ClN2O2/c1-14(2)13-22(10-6-9-15-7-4-3-5-8-15)19(24)16-11-17(20)18(23)21-12-16/h3-5,7-8,11-12,14H,10,13H2,1-2H3,(H,21,23)
• InChIKey: KXGCCIPSNSNLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-isobutyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1956608
• LogD (pH = 7.4): 3.1902447
• Log P: 3.1957312
• Molar Refractivity: 94.4401 cm^3
• Polarizability: 36.20873 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.35
• LOG S: -3.71
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 6