2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 374863
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(nc(cc1O)CN1CCC(c3nc(nc(c3)O)C)CC1)ccc(c2)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H24N4O2/c1-13-3-4-18-17(9-13)20(26)10-16(24-18)12-25-7-5-15(6-8-25)19-11-21(27)23-14(2)22-19/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: YQJXCVYPSCNJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.247279
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1055222
• LogD (pH = 7.4): 3.577335
• Log P: 3.7860842
• Molar Refractivity: 104.9927 cm^3
• Polarizability: 41.256344 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -2.1
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3