6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 644171
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-18(11-20(26)23-14)16-6-4-10-25(12-16)13-17-9-8-15-5-3-7-19(27-2)21(15)24-17/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: IJAKZYYWZBWTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(8-methoxy-2-quinolinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6159418
• LogD (pH = 7.4): 3.2135358
• Log P: 3.5155833
• Molar Refractivity: 104.2798 cm^3
• Polarizability: 41.414036 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.81
• LOG S: -1.54
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 4