N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 747227
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H23N3O2/c1-13-7-8-17(11-14(13)2)20(18-6-5-9-23-12-18)25-22(27)19-15(3)10-16(4)24-21(19)26/h5-12,20H,1-4H3,(H,24,26)(H,25,27)
• InChIKey: ARGJLZQOTYLFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0275545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7200472
• LogD (pH = 7.4): 2.7831805
• Log P: 2.784156
• Molar Refractivity: 107.7605 cm^3
• Polarizability: 40.325035 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -2.38
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4