2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine

• ChemBase ID: 864646
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(nc(cnc1C)C)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nc(C)cnc1C
• InChI: InChI=1S/C18H24N4O/c1-14-12-19-15(2)18(20-14)23-17-7-5-4-6-16(17)13-22-10-8-21(3)9-11-22/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: QJNZFSBUPDXIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine
• Synonyms: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.83874875
• LogD (pH = 7.4): 0.93096715
• Log P: 1.6839024
• Molar Refractivity: 92.0743 cm^3
• Polarizability: 35.77539 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -1.7
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4