N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase ID: 625341
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)c1nc(C)ncc1C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-16-15-23-17(2)25-22(16)27-12-9-19(10-13-27)28-20(8-11-24-28)26-21(29)14-18-6-4-3-5-7-18/h3-8,11,15,19H,9-10,12-14H2,1-2H3,(H,26,29)
• InChIKey: AWGOMMPRZYUEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• Synonyms: N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4759192
• LogD (pH = 7.4): 3.14334
• Log P: 3.165265
• Molar Refractivity: 126.3926 cm^3
• Polarizability: 42.48062 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.98
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5