2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 225180
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCc1cnccc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCc1cccnc1)OC
• InChI: InChI=1S/C15H17N3O4/c1-22-14-8-18(12(10-19)5-13(14)20)9-15(21)17-7-11-3-2-4-16-6-11/h2-6,8,19H,7,9-10H2,1H3,(H,17,21)
• InChIKey: BHSXSZJDHGMLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164281090
• PubChem CID: 56723739

CALCULATED PROPERTIES

• Acid pKa: 14.536994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9930557
• LogD (pH = 7.4): -0.92153096
• Log P: -0.9205172
• Molar Refractivity: 82.2517 cm^3
• Polarizability: 30.412962 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds