N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 568475
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N(C2CCCC2)CC#Cc2ccccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16-15-17(2)23-21(25)20(16)22(26)24(19-12-6-7-13-19)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,15,19H,6-7,12-14H2,1-2H3,(H,23,25)
• InChIKey: YGWIWTKLUFZRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2429657
• LogD (pH = 7.4): 3.242878
• Log P: 3.2429674
• Molar Refractivity: 102.494 cm^3
• Polarizability: 39.16565 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.94
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5