N-(2-aminoethyl)pyrazine-2-carboxamide

• ChemBase ID: 267581
• Molecular Formular: C7H10N4O
• Molecular Mass: 166.1805
• Monoisotopic Mass: 166.08546096
• SMILES: c1(C(=O)NCCN)nccnc1
• Canonical SMILES: NCCNC(=O)c1cnccn1
• InChI: InChI=1S/C7H10N4O/c8-1-2-11-7(12)6-5-9-3-4-10-6/h3-5H,1-2,8H2,(H,11,12)
• InChIKey: VEUKFOPCRAYEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)pyrazine-2-carboxamide
• Synonyms: N-(2-aminoethyl)pyrazine-2-carboxamide

Database IDs

• MDL Number: MFCD09732292
• PubChem SID: 164323491
• PubChem CID: 13800269

CALCULATED PROPERTIES

• Acid pKa: 13.508898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.740649
• LogD (pH = 7.4): -3.5466728
• Log P: -1.7989161
• Molar Refractivity: 43.2971 cm^3
• Polarizability: 16.618557 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.812

Product Information

• Purity: 95%