2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 340189
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H24N6S/c1-4-26-19-21-11-16(12-22-19)13-24-5-7-25(8-6-24)18-17(10-20)14(2)9-15(3)23-18/h9,11-12H,4-8,13H2,1-3H3
• InChIKey: MIJBCHSIASDJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.562921
• LogD (pH = 7.4): 3.151089
• Log P: 3.167078
• Molar Refractivity: 108.8272 cm^3
• Polarizability: 40.497715 Å^3
• Polar Surface Area: 68.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -3.2
• Polar Surface Area: 68.94 Å^2