8-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline

• ChemBase ID: 686728
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1nc(c2c3ncccc3ccc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H19N5/c1-22-10-12-23(13-11-22)17-8-7-16(20-21-17)15-6-2-4-14-5-3-9-19-18(14)15/h2-9H,10-13H2,1H3
• InChIKey: JRJKRHLRVIPZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline
• IUPAC Traditional name: 8-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline
• Synonyms: 8-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6624375
• LogD (pH = 7.4): 2.2384248
• Log P: 2.5161548
• Molar Refractivity: 93.2421 cm^3
• Polarizability: 37.35966 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -1.08
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2