N-(azepan-4-yl)pyrazine-2-carboxamide dihydrochloride

• ChemBase ID: 62228
• Molecular Formular: C11H18Cl2N4O
• Molecular Mass: 293.19282
• Monoisotopic Mass: 292.08576658
• SMILES: C(=O)(c1nccnc1)NC1CCNCCC1.Cl.Cl
• Canonical SMILES: O=C(c1nccnc1)NC1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c16-11(10-8-13-6-7-14-10)15-9-2-1-4-12-5-3-9;;/h6-9,12H,1-5H2,(H,15,16);2*1H
• InChIKey: DWAFPBJVWOWIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(azepan-4-yl)pyrazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(azepan-4-yl)pyrazine-2-carboxamide dihydrochloride
• Synonyms: Pyrazine-2-carboxylic acid azepan-4-ylamide dihydrochloride

Database IDs

• MDL Number: MFCD21605855
• PubChem SID: 162027967
• PubChem CID: 71298599

CALCULATED PROPERTIES

• Acid pKa: 13.634955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0727296
• LogD (pH = 7.4): -3.6253102
• Log P: -0.8408115
• Molar Refractivity: 60.1483 cm^3
• Polarizability: 23.235197 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