5-butylpyridine-2-carboxamide

• ChemBase ID: 126278
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: O=C(c1ncc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N
• InChI: InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)
• InChIKey: VKSPIPWLHGKJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butylpyridine-2-carboxamide
• IUPAC Traditional name: bupicomide
• Synonyms: Sch-10595; Fusaramide; Bupicomide

Database IDs

• CAS Number: 22632-06-0
• PubChem SID: 162220617
• PubChem CID: 31447
• Chemspider ID: 29167
• Unique Ingredient Identifier: 0X3H76N0HY
• Wikipedia Title: Bupicomide

CALCULATED PROPERTIES

• Acid pKa: 14.366416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8391453
• LogD (pH = 7.4): 1.8391908
• Log P: 1.8391914
• Molar Refractivity: 51.4517 cm^3
• Polarizability: 19.554882 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true