N-methyl-2-(pyrazin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 63038
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: C1(C(=O)NC)(c2nccnc2)NCCC1
• Canonical SMILES: CNC(=O)C1(CCCN1)c1cnccn1
• InChI: InChI=1S/C10H14N4O/c1-11-9(15)10(3-2-4-14-10)8-7-12-5-6-13-8/h5-7,14H,2-4H2,1H3,(H,11,15)
• InChIKey: UOVQPIFJCFXMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyrazin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-methyl-2-(pyrazin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: 2-Pyrazin-2-yl-pyrrolidine-2-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381742
• PubChem SID: 162028777
• PubChem CID: 66510022

CALCULATED PROPERTIES

• Acid pKa: 14.711393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0959382
• LogD (pH = 7.4): -1.4064858
• Log P: -0.92947143
• Molar Refractivity: 54.6747 cm^3
• Polarizability: 21.598793 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false