8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide

• ChemBase ID: 488633
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12nc(C(=O)NCC3CN(CC3)C)ccc1c(cc(c2O)C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-8-12(2)17(22)16-14(11)4-5-15(20-16)18(23)19-9-13-6-7-21(3)10-13/h4-5,8,13,22H,6-7,9-10H2,1-3H3,(H,19,23)
• InChIKey: BQZRBBARYADOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• Synonyms: 8-hydroxy-5,7-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.719876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79550856
• LogD (pH = 7.4): 0.8016032
• Log P: 2.0120661
• Molar Refractivity: 91.215 cm^3
• Polarizability: 35.769276 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -2.85
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3