3-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 848351
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-18(11-20(26)23-14)16-7-5-9-25(12-16)13-17-10-15-6-3-4-8-19(15)24(2)21(17)27/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: ZXZPGGFLOMQFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08483777
• LogD (pH = 7.4): 1.8741488
• Log P: 2.886541
• Molar Refractivity: 106.0705 cm^3
• Polarizability: 39.93541 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.1
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3