2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylethan-1-ol

• ChemBase ID: 460869
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n12c(nc(cc1NCC(c1ccccc1)O)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2ccccc2)O)n2c(n1)ccn2
• InChI: InChI=1S/C16H18N4O/c1-2-13-10-16(20-15(19-13)8-9-18-20)17-11-14(21)12-6-4-3-5-7-12/h3-10,14,17,21H,2,11H2,1H3
• InChIKey: IKEQEKHKRQBSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylethanol
• Synonyms: 2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1410382
• LogD (pH = 7.4): 2.1410851
• Log P: 2.1410859
• Molar Refractivity: 93.0142 cm^3
• Polarizability: 31.016453 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: 2.63
• LOG S: -3.51
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5