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

• ChemBase ID: 333888
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H23N5O2/c1-11-14(12(2)20-17(24)19-11)5-6-16(23)22-9-3-4-13(10-22)15-7-8-18-21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,21)(H,19,20,24)
• InChIKey: OAFYATQSNZRCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.146688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86923385
• LogD (pH = 7.4): 0.8693974
• Log P: 0.86940026
• Molar Refractivity: 91.6851 cm^3
• Polarizability: 34.318882 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.53
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4