4-[(1S,2R)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol

• ChemBase ID: 566168
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: CCc1cc(N[C@@H]([C@H](c2ccc(cc2)O)O)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H20N4O2/c1-3-13-10-16(21-15(20-13)8-9-18-21)19-11(2)17(23)12-4-6-14(22)7-5-12/h4-11,17,19,22-23H,3H2,1-2H3/t11-,17-/m1/s1
• InChIKey: TVGTZCMUGZDMLQ-PIGZYNQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(1S,2R)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxypropyl]phenol
• Synonyms: 4-{(1S*,2R*)-2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-hydroxypropyl}phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.471365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.254002
• LogD (pH = 7.4): 2.2504473
• Log P: 2.2540956
• Molar Refractivity: 99.4139 cm^3
• Polarizability: 33.46676 Å^3
• Polar Surface Area: 82.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -2.81
• Polar Surface Area: 82.68 Å^2