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

• ChemBase ID: 62954
• Molecular Formular: C16H22ClN5
• Molecular Mass: 319.83238
• Monoisotopic Mass: 319.15637341
• SMILES: N(c1nccc(c1)CCC1CCNCC1)c1nccnc1.Cl
• Canonical SMILES: N1CCC(CC1)CCc1ccnc(c1)Nc1cnccn1.Cl
• InChI: InChI=1S/C16H21N5.ClH/c1(13-3-6-17-7-4-13)2-14-5-8-19-15(11-14)21-16-12-18-9-10-20-16;/h5,8-13,17H,1-4,6-7H2,(H,19,20,21);1H
• InChIKey: MRHLQMVOVPEYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606201
• PubChem SID: 162028693
• PubChem CID: 71298923

CALCULATED PROPERTIES

• Acid pKa: 12.019219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6630151
• LogD (pH = 7.4): -0.8396627
• Log P: 1.8151903
• Molar Refractivity: 83.3235 cm^3
• Polarizability: 31.979042 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