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

• ChemBase ID: 222623
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cc(nc2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C20H21N3O/c1-14(2)10-12-22-20(24)16-13-19(18-9-5-6-11-21-18)23-17-8-4-3-7-15(16)17/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,24)
• InChIKey: CBPHAOPIJKCYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278533
• PubChem CID: 4103131

CALCULATED PROPERTIES

• Acid pKa: 15.160642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0161805
• LogD (pH = 7.4): 4.017373
• Log P: 4.0173883
• Molar Refractivity: 94.6119 cm^3
• Polarizability: 39.150513 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