5-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazine-2-carboxamide

• ChemBase ID: 865878
• Molecular Formular: C11H13N5O2S
• Molecular Mass: 279.31822
• Monoisotopic Mass: 279.07899568
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C11H13N5O2S/c1-16-4-2-13-11(16)19-5-3-12-10(18)8-6-15-9(17)7-14-8/h2,4,6-7H,3,5H2,1H3,(H,12,18)(H,15,17)
• InChIKey: DCUDDJWHUJQADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07100201
• LogD (pH = 7.4): 0.24370055
• Log P: 0.24866849
• Molar Refractivity: 72.0176 cm^3
• Polarizability: 26.99178 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -2.74
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5