N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide

• ChemBase ID: 5038
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(cc(nc(c1)CCNC(=O)c1ccc(cc1)C#N)N)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCCc1cc(C)cc(n1)N
• InChI: InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: QINCZVSBLITNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
• IUPAC Traditional name: N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
• Synonyms: N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

Database IDs

• PubChem SID: 99443860; 160968470
• PubChem CID: 10221335

CALCULATED PROPERTIES

• Acid pKa: 14.540197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5758155
• LogD (pH = 7.4): 1.8434774
• Log P: 2.0078967
• Molar Refractivity: 82.4427 cm^3
• Polarizability: 30.269985 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB07389

Drug information: experimental