N-(3-methylbutyl)-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 222390
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C20H21N3O/c1-14(2)7-12-22-20(24)17-13-19(15-8-10-21-11-9-15)23-18-6-4-3-5-16(17)18/h3-6,8-11,13-14H,7,12H2,1-2H3,(H,22,24)
• InChIKey: PFOBQBHXRBYWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(3-methylbutyl)-2-(pyridin-4-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164278300
• PubChem CID: 4120921

CALCULATED PROPERTIES

• Acid pKa: 15.270985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6129684
• LogD (pH = 7.4): 3.6312983
• Log P: 3.6315382
• Molar Refractivity: 94.9839 cm^3
• Polarizability: 39.14285 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds