2-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl}pyrazine

• ChemBase ID: 504301
• Molecular Formular: C13H15N5OS2
• Molecular Mass: 321.4211
• Monoisotopic Mass: 321.07180213
• SMILES: c1(nc(sc1)SC)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C13H15N5OS2/c1-20-13-16-10(9-21-13)12(19)18-6-4-17(5-7-18)11-8-14-2-3-15-11/h2-3,8-9H,4-7H2,1H3
• InChIKey: SSRDBWBTHYYZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl}pyrazine
• Synonyms: 2-(4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperazin-1-yl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5255932
• LogD (pH = 7.4): 1.5256996
• Log P: 1.5257009
• Molar Refractivity: 84.5467 cm^3
• Polarizability: 31.520157 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.29
• LOG S: -2.61
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3