2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 731510
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC(c1ncccc1)O
• Canonical SMILES: OC(c1ccccn1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-15(2)25-26-20(23-13-19(27)17-10-6-7-11-22-17)12-18(24-21(14)26)16-8-4-3-5-9-16/h3-12,19,23,27H,13H2,1-2H3
• InChIKey: JPVBTGVAURKXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(pyridin-2-yl)ethanol
• Synonyms: 2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-(2-pyridinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9563441
• LogD (pH = 7.4): 3.0024133
• Log P: 3.0030358
• Molar Refractivity: 115.5887 cm^3
• Polarizability: 41.004528 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -2.98
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 5