{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol

• ChemBase ID: 340041
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n12c(nc(cc1NCc1ccc(cc1)CO)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2ccc(cc2)CO)n2c(n1)ccn2
• InChI: InChI=1S/C16H18N4O/c1-2-14-9-16(20-15(19-14)7-8-18-20)17-10-12-3-5-13(11-21)6-4-12/h3-9,17,21H,2,10-11H2,1H3
• InChIKey: MPTMWYYMBAWOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
• Synonyms: (4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0040236
• LogD (pH = 7.4): 2.0040705
• Log P: 2.0040712
• Molar Refractivity: 93.8676 cm^3
• Polarizability: 31.012098 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -2.98
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5