4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide

• ChemBase ID: 540212
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(nc(cc2O)CN(C(Cc2nccc(c2)C)C)C)ccc(c1)C(=O)N
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-23-16(8-13)9-14(2)25(3)12-17-11-20(26)18-10-15(21(22)27)4-5-19(18)24-17/h4-8,10-11,14H,9,12H2,1-3H3,(H2,22,27)(H,24,26)
• InChIKey: FRRZBCAFPCRDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3406392
• LogD (pH = 7.4): 2.01067
• Log P: 2.4561257
• Molar Refractivity: 105.152 cm^3
• Polarizability: 41.50109 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -2.44
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6