3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide

• ChemBase ID: 706649
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c2nc3c(c(C(=O)NC4COCCC4)c2C)cc(cc3)C)cn(nc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CCCOC1)c(c(n2)c1cnn(c1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-18-17(9-13)19(21(26)23-16-5-4-8-27-12-16)14(2)20(24-18)15-10-22-25(3)11-15/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,26)
• InChIKey: PIBFROGCEHJUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-2-(1-methylpyrazol-4-yl)-N-(oxan-3-yl)quinoline-4-carboxamide
• Synonyms: 3,6-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-3-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1114197
• LogD (pH = 7.4): 3.1115823
• Log P: 3.1115844
• Molar Refractivity: 115.9591 cm^3
• Polarizability: 42.020397 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.17
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3