6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 816362
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CC(=C)C
• InChI: InChI=1S/C24H32N4O2/c1-5-28(15-17(2)3)16-20-9-10-21(24(30)26-20)23(29)25-14-18-8-11-22-19(13-18)7-6-12-27(22)4/h8-11,13H,2,5-7,12,14-16H2,1,3-4H3,(H,25,29)(H,26,30)
• InChIKey: PFHCIMFIMSFEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04775427
• LogD (pH = 7.4): 1.8110114
• Log P: 2.533141
• Molar Refractivity: 125.0732 cm^3
• Polarizability: 46.299786 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -5.26
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7