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

• ChemBase ID: 62339
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(cc(Nc2nc(ccc2)C)cc1C)C1CCNCC1
• Canonical SMILES: Cc1cc(cc(n1)C1CCNCC1)Nc1cccc(n1)C
• InChI: InChI=1S/C17H22N4/c1-12-4-3-5-17(20-12)21-15-10-13(2)19-16(11-15)14-6-8-18-9-7-14/h3-5,10-11,14,18H,6-9H2,1-2H3,(H,19,20,21)
• InChIKey: KPDSMPPNQLFVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691440
• PubChem SID: 162028078
• PubChem CID: 66509700

CALCULATED PROPERTIES

• Acid pKa: 16.490576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9127529
• LogD (pH = 7.4): -0.53387314
• Log P: 2.0699728
• Molar Refractivity: 84.75 cm^3
• Polarizability: 32.72851 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