1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 452027
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-26-16(3)13-15(2)18(21(26)28)20(27)23-14-17-7-6-8-22-19(17)25-11-9-24(4)10-12-25/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,27)
• InChIKey: XXTLLDLNNQMSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89227813
• LogD (pH = 7.4): 0.7940254
• Log P: 1.1031781
• Molar Refractivity: 113.8328 cm^3
• Polarizability: 42.034946 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.79
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5