N-(azepan-4-yl)-5-methylpyrazine-2-carboxamide dihydrochloride

• ChemBase ID: 62227
• Molecular Formular: C12H20Cl2N4O
• Molecular Mass: 307.2194
• Monoisotopic Mass: 306.10141664
• SMILES: C(=O)(c1ncc(nc1)C)NC1CCNCCC1.Cl.Cl
• Canonical SMILES: Cc1ncc(nc1)C(=O)NC1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C12H18N4O.2ClH/c1-9-7-15-11(8-14-9)12(17)16-10-3-2-5-13-6-4-10;;/h7-8,10,13H,2-6H2,1H3,(H,16,17);2*1H
• InChIKey: KANCGGURHACMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(azepan-4-yl)-5-methylpyrazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(azepan-4-yl)-5-methylpyrazine-2-carboxamide dihydrochloride
• Synonyms: 5-Methyl-pyrazine-2-carboxylic acid azepan-4-ylamide dihydrochloride

Database IDs

• MDL Number: MFCD21605854
• PubChem SID: 162027966
• PubChem CID: 71298598

CALCULATED PROPERTIES

• Acid pKa: 13.982398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9413612
• LogD (pH = 7.4): -3.4939468
• Log P: -0.7094413
• Molar Refractivity: 64.7398 cm^3
• Polarizability: 24.997238 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