6-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 636619
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-11-19(16(2)26(15)18-8-4-3-5-9-18)22(28)25-10-6-7-17(13-25)20-12-21(27)24-14-23-20/h3-5,8-9,11-12,14,17H,6-7,10,13H2,1-2H3,(H,23,24,27)
• InChIKey: OWMXIYPMOYMCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5562384
• LogD (pH = 7.4): 3.5562208
• Log P: 3.5562413
• Molar Refractivity: 120.174 cm^3
• Polarizability: 41.558193 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.17
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3