6-amino-N-[4-(propan-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 243435
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: C(=O)(c1nc(N)ccc1)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)c1cccc(n1)N)C
• InChI: InChI=1S/C15H17N3O/c1-10(2)11-6-8-12(9-7-11)17-15(19)13-4-3-5-14(16)18-13/h3-10H,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: YFXSARYSZAPYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[4-(propan-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-amino-N-(4-isopropylphenyl)pyridine-2-carboxamide
• Synonyms: 6-amino-N-[4-(propan-2-yl)phenyl]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD17319111
• PubChem SID: 164299345
• PubChem CID: 55052661

CALCULATED PROPERTIES

• Acid pKa: 11.395544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2436223
• LogD (pH = 7.4): 3.2438047
• Log P: 3.2438493
• Molar Refractivity: 78.2673 cm^3
• Polarizability: 28.631227 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.392

Product Information

• Purity: 95%