N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 318350
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)20-15(5-4-8-22-20)14-23-21(28)18-13-19(27)16-6-2-3-7-17(16)24-18/h2-8,13H,9-12,14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: MYYWYKAUDPHSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.387918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.055624835
• LogD (pH = 7.4): 1.6977394
• Log P: 1.797271
• Molar Refractivity: 112.2908 cm^3
• Polarizability: 40.799488 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.6
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4