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

• ChemBase ID: 327840
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H25N5O2/c1-15-5-6-19-17(12-15)18(13-20(28)25-19)22(29)24-14-16-4-3-7-23-21(16)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: JCXDGMVGHKZJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: 6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.2864 cm^3
• Polarizability: 42.637115 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.615957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07934968
• LogD (pH = 7.4): 1.7656531
• Log P: 2.074806

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -3.01