3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 669552
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(CC1)Oc1cnccc1)C)O
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)22-19(25)21-13)5-6-18(24)23-10-7-15(8-11-23)26-16-4-3-9-20-12-16/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,21,22,25)
• InChIKey: JFYBHEMWVNBWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]propan-1-one
• Synonyms: 4,6-dimethyl-5-{3-oxo-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propyl}pyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7767137
• LogD (pH = 7.4): 0.8440136
• Log P: 0.84496176
• Molar Refractivity: 97.1837 cm^3
• Polarizability: 37.28743 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.13
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 5