2-amino-4-(1-cyano-2-phenylethyl)-6-(morpholin-4-yl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 249911
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c(nc(c(c1C(C#N)Cc1ccccc1)C#N)N)N1CCOCC1)C#N
• Canonical SMILES: N#CC(c1c(C#N)c(N)nc(c1C#N)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C20H18N6O/c21-11-15(10-14-4-2-1-3-5-14)18-16(12-22)19(24)25-20(17(18)13-23)26-6-8-27-9-7-26/h1-5,15H,6-10H2,(H2,24,25)
• InChIKey: YEFLHKCPGDIVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04622297
• PubChem SID: 164305821
• PubChem CID: 3953988

CALCULATED PROPERTIES

• Acid pKa: 11.31304
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.534348
• LogD (pH = 7.4): 2.5343013
• Log P: 2.5343544
• Molar Refractivity: 103.7322 cm^3
• Polarizability: 37.66971 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%