3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile

• ChemBase ID: 371348
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: c1(n(ccn1)C)SCCNc1c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1NCCSc1nccn1C
• InChI: InChI=1S/C11H12N6S/c1-17-6-4-16-11(17)18-7-5-15-10-9(8-12)13-2-3-14-10/h2-4,6H,5,7H2,1H3,(H,14,15)
• InChIKey: OPADIZZNNSTJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile
• Synonyms: 3-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.29

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.960848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62914944
• LogD (pH = 7.4): 0.80390525
• Log P: 0.8067918
• Molar Refractivity: 71.977 cm^3
• Polarizability: 26.458326 Å^3
• Polar Surface Area: 79.42 Å^2