N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 574275
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(OC23CN(CC2)CCC3)ccc1
• Canonical SMILES: Cc1nc(Nc2cccc(c2)OC23CCCN(C3)CC2)nc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-14-11-15(2)21-18(20-14)22-16-5-3-6-17(12-16)24-19-7-4-9-23(13-19)10-8-19/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: URUWTPWCKBBTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-4,6-dimethylpyrimidin-2-amine
• Synonyms: N-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-4,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8734216
• LogD (pH = 7.4): 0.2368215
• Log P: 2.569929
• Molar Refractivity: 94.817 cm^3
• Polarizability: 36.432785 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.5
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4