N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine

• ChemBase ID: 677056
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c12c(cnn1cc(cn2)CN(C1CC(OCC1)(C)C)CC)c1ccccc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-4-25(19-10-11-27-22(2,3)12-19)15-17-13-23-21-20(14-24-26(21)16-17)18-8-6-5-7-9-18/h5-9,13-14,16,19H,4,10-12,15H2,1-3H3
• InChIKey: NPSGVLZTQQRKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine
• IUPAC Traditional name: N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.039249297
• LogD (pH = 7.4): 1.6166211
• Log P: 3.2567406
• Molar Refractivity: 119.7336 cm^3
• Polarizability: 43.282955 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.23
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 5