3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide

• ChemBase ID: 279718
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(c(c(c([nH]c1=O)C)CCC(=O)N)C)CN
• Canonical SMILES: NCc1c(=O)[nH]c(c(c1C)CCC(=O)N)C
• InChI: InChI=1S/C11H17N3O2/c1-6-8(3-4-10(13)15)7(2)14-11(16)9(6)5-12/h3-5,12H2,1-2H3,(H2,13,15)(H,14,16)
• InChIKey: GAOZJTWKYXAQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide
• IUPAC Traditional name: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1H-pyridin-3-yl]propanamide
• Synonyms: 3-[5-(aminomethyl)-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl]propanamide

Database IDs

• MDL Number: MFCD08444815
• PubChem SID: 164335628
• PubChem CID: 16228251

CALCULATED PROPERTIES

• Acid pKa: 11.801441
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.257969
• LogD (pH = 7.4): -2.6848545
• Log P: -1.5244924
• Molar Refractivity: 62.9073 cm^3
• Polarizability: 23.73275 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.931

Product Information

• Purity: 95%