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

• ChemBase ID: 315745
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12n(ncc1CN(CC(c1cc(O)ccc1)O)CC)c(cc(n2)C)C
• Canonical SMILES: CCN(Cc1cnn2c1nc(C)cc2C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H24N4O2/c1-4-22(12-18(25)15-6-5-7-17(24)9-15)11-16-10-20-23-14(3)8-13(2)21-19(16)23/h5-10,18,24-25H,4,11-12H2,1-3H3
• InChIKey: XSQGOPWGSBNXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.393345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58494455
• LogD (pH = 7.4): 1.1844279
• Log P: 1.8501229
• Molar Refractivity: 109.3621 cm^3
• Polarizability: 37.455414 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.05
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 6