2-amino-4-(cyanomethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 249909
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: c1(nc(c(c(c1C#N)CC#N)C#N)N)N1CCCCC1
• Canonical SMILES: N#CCc1c(C#N)c(nc(c1C#N)N)N1CCCCC1
• InChI: InChI=1S/C14H14N6/c15-5-4-10-11(8-16)13(18)19-14(12(10)9-17)20-6-2-1-3-7-20/h1-4,6-7H2,(H2,18,19)
• InChIKey: QASZYONQEHJLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(cyanomethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-4-(cyanomethyl)-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-4-(cyanomethyl)-6-piperidin-1-ylpyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD02333786
• PubChem SID: 164305819
• PubChem CID: 730214

CALCULATED PROPERTIES

• Acid pKa: 10.819272
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4818593
• LogD (pH = 7.4): 1.4816968
• Log P: 1.4818621
• Molar Refractivity: 77.5292 cm^3
• Polarizability: 27.39515 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%