6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 628421
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-18(24-19(23-13)14-6-3-2-4-7-14)20(27)25-9-5-8-15(11-25)16-10-17(26)22-12-21-16/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: HNBFFTCNEGVFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.542344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6811178
• LogD (pH = 7.4): 2.6869564
• Log P: 2.687312
• Molar Refractivity: 112.9563 cm^3
• Polarizability: 38.90313 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.46
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3