N-[1-(pyridin-3-ylformamido)propan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 313126
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(C(=O)NCC(NC(=O)c2cccnc2)C)cccnc1
• Canonical SMILES: CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)
• InChIKey: KTXBOOWDLPUROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-3-ylformamido)propan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(pyridin-3-ylformamido)propan-2-yl]pyridine-3-carboxamide
• Synonyms: Nicaraven

Database IDs

• CAS Number: 79455-30-4

CALCULATED PROPERTIES

• Acid pKa: 13.576012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10535335
• LogD (pH = 7.4): -0.095299795
• Log P: -0.09517042
• Molar Refractivity: 78.2022 cm^3
• Polarizability: 29.338663 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base