2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 590434
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(c(CN2CCN(c3nc(cnc3C)C)CC2)ccc1)c1cnccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C20H24N6/c1-16-13-22-17(2)20(23-16)25-11-9-24(10-12-25)15-19-6-4-8-26(19)18-5-3-7-21-14-18/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: DOKLZNMJPNUJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2,5-dimethyl-3-{4-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.014890811
• LogD (pH = 7.4): 1.55787
• Log P: 1.7385827
• Molar Refractivity: 113.805 cm^3
• Polarizability: 39.89972 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.73
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4