N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 594196
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1[nH]c(C)c(c(=O)c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H21N3O2/c1-10-7-17(23)18(13(4)21-10)19(24)20-9-14-5-6-16-15(8-14)11(2)12(3)22-16/h5-8,22H,9H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: YRJMUXWTOBXBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.2180915
• Molar Refractivity: 97.9378 cm^3
• Polarizability: 36.83959 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.791063
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.218091
• LogD (pH = 7.4): 2.2180746

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -3.1
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 3