2,8-dimethyl-N-[4-(pyridin-2-yl)butyl]quinoline-4-carboxamide

• ChemBase ID: 404388
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: Cc1cc(C(=O)NCCCCc2ccccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H23N3O/c1-15-8-7-11-18-19(14-16(2)24-20(15)18)21(25)23-13-6-4-10-17-9-3-5-12-22-17/h3,5,7-9,11-12,14H,4,6,10,13H2,1-2H3,(H,23,25)
• InChIKey: KBZWXPXOVWMINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[4-(pyridin-2-yl)butyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[4-(pyridin-2-yl)butyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[4-(2-pyridinyl)butyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0716329
• LogD (pH = 7.4): 3.4019525
• Log P: 3.4085236
• Molar Refractivity: 99.576 cm^3
• Polarizability: 39.332245 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.29
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6