2,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinoline-3-carboxamide

• ChemBase ID: 861325
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H25N3O/c1-13-6-7-18-15(11-13)12-17(14(2)21-18)19(23)20-9-8-16-5-4-10-22(16)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H,20,23)
• InChIKey: WXLRHAHCICEOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinoline-3-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinoline-3-carboxamide
• Synonyms: 2,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.48777753
• Log P: 2.3941772
• Molar Refractivity: 93.6828 cm^3
• Polarizability: 37.026833 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.678722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9481393

供应商提供(Chembridge)

• Log P: 3.4
• LOG S: -4.37
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1