2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 404659
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H26N6O/c1-14-18(15(2)26-22(23)25-14)12-20(29)28-10-8-17(9-11-28)21-19(13-24-27-21)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,24,27)(H2,23,25,26)
• InChIKey: SMQLORWPDOXVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 4,6-dimethyl-5-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.333916
• LogD (pH = 7.4): 1.502491
• Log P: 1.5051396
• Molar Refractivity: 115.0386 cm^3
• Polarizability: 43.92632 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.2
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4