N-{4-[2-(piperidin-3-yl)ethyl]pyridin-2-yl}pyrazin-2-amine hydrochloride

• ChemBase ID: 62979
• Molecular Formular: C16H22ClN5
• Molecular Mass: 319.83238
• Monoisotopic Mass: 319.15637341
• SMILES: N(c1nccc(c1)CCC1CNCCC1)c1nccnc1.Cl
• Canonical SMILES: C1CCC(CN1)CCc1ccnc(c1)Nc1cnccn1.Cl
• InChI: InChI=1S/C16H21N5.ClH/c1-2-14(11-17-6-1)4-3-13-5-7-19-15(10-13)21-16-12-18-8-9-20-16;/h5,7-10,12,14,17H,1-4,6,11H2,(H,19,20,21);1H
• InChIKey: HKCJUKUCPHSPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(piperidin-3-yl)ethyl]pyridin-2-yl}pyrazin-2-amine hydrochloride
• IUPAC Traditional name: N-{4-[2-(piperidin-3-yl)ethyl]pyridin-2-yl}pyrazin-2-amine hydrochloride
• Synonyms: [4-(2-Piperidin-3-yl-ethyl)-pyridin-2-yl]-pyrazin-2-yl-amine hydrochloride

Database IDs

• MDL Number: MFCD21606221
• PubChem SID: 162028718
• PubChem CID: 71298941

CALCULATED PROPERTIES

• Acid pKa: 12.022619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.587558
• LogD (pH = 7.4): -0.8464604
• Log P: 1.864555
• Molar Refractivity: 83.2465 cm^3
• Polarizability: 31.97904 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false