N-(6-methylpyridin-2-yl)-6-(piperidin-4-yl)pyridin-3-amine

• ChemBase ID: 62347
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n1c(ccc(Nc2nc(ccc2)C)c1)C1CCNCC1
• Canonical SMILES: Cc1cccc(n1)Nc1ccc(nc1)C1CCNCC1
• InChI: InChI=1S/C16H20N4/c1-12-3-2-4-16(19-12)20-14-5-6-15(18-11-14)13-7-9-17-10-8-13/h2-6,11,13,17H,7-10H2,1H3,(H,19,20)
• InChIKey: BSYBUQXELGNHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridin-2-yl)-6-(piperidin-4-yl)pyridin-3-amine
• IUPAC Traditional name: N-(6-methylpyridin-2-yl)-6-(piperidin-4-yl)pyridin-3-amine
• Synonyms: (1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-5-yl)-(6-methyl-pyridin-2-yl)-amine

Database IDs

• MDL Number: MFCD19691437
• PubChem SID: 162028086
• PubChem CID: 66509689

CALCULATED PROPERTIES

• Acid pKa: 15.888532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9638839
• LogD (pH = 7.4): -0.6032876
• Log P: 1.9386024
• Molar Refractivity: 80.1585 cm^3
• Polarizability: 30.96462 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false