3,5-dimethyl-2-(1H-pyrrol-1-yl)pyrazine

• ChemBase ID: 79160
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(c(nc(c1)C)C)n1cccc1
• Canonical SMILES: Cc1cnc(c(n1)C)n1cccc1
• InChI: InChI=1S/C10H11N3/c1-8-7-11-10(9(2)12-8)13-5-3-4-6-13/h3-7H,1-2H3
• InChIKey: JGFXQZXPVSRIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-(1H-pyrrol-1-yl)pyrazine
• IUPAC Traditional name: 3,5-dimethyl-2-(pyrrol-1-yl)pyrazine
• Synonyms: 3,5-dimethyl-2-(1H-pyrrol-1-yl)pyrazine

Database IDs

• MDL Number: MFCD00107168
• PubChem SID: 162043923
• PubChem CID: 2774765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9776026
• LogD (pH = 7.4): 0.9777975
• Log P: 0.9778
• Molar Refractivity: 60.9931 cm^3
• Polarizability: 19.376167 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true