3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase ID: 535510
• Molecular Formular: C17H24N6S
• Molecular Mass: 344.47766
• Monoisotopic Mass: 344.1783158
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCC)CC2)nc(cnc1C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N6S/c1-4-24-17-19-10-15(11-20-17)12-22-5-7-23(8-6-22)16-14(3)18-9-13(2)21-16/h9-11H,4-8,12H2,1-3H3
• InChIKey: VSZUBRRJZWPTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• Synonyms: 5-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-(ethylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0356716
• LogD (pH = 7.4): 1.6912686
• Log P: 1.7112582
• Molar Refractivity: 100.499 cm^3
• Polarizability: 37.77182 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -2.31
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5