2-[1-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol

• ChemBase ID: 566828
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1c(O)cccc1)C)CC
• Canonical SMILES: CCc1cc(NC(c2ccccc2O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N4O/c1-5-14-10-17(22-18(20-14)11(2)12(3)21-22)19-13(4)15-8-6-7-9-16(15)23/h6-10,13,19,23H,5H2,1-4H3
• InChIKey: IQKFFUDUTCOVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• IUPAC Traditional name: 2-[1-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• Synonyms: 2-{1-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.202384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5288177
• LogD (pH = 7.4): 3.5224679
• Log P: 3.5292222
• Molar Refractivity: 103.0841 cm^3
• Polarizability: 34.5251 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -4.07