1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenoxypropan-2-ol

• ChemBase ID: 699177
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n12c(nc(cc1NCC(COc1ccccc1)O)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(COc2ccccc2)O)n2c(n1)ccn2
• InChI: InChI=1S/C17H20N4O2/c1-2-13-10-17(21-16(20-13)8-9-19-21)18-11-14(22)12-23-15-6-4-3-5-7-15/h3-10,14,18,22H,2,11-12H2,1H3
• InChIKey: PYMGXXAFRUZVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenoxypropan-2-ol
• IUPAC Traditional name: 1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenoxypropan-2-ol
• Synonyms: 1-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0606146
• LogD (pH = 7.4): 2.0606618
• Log P: 2.0606625
• Molar Refractivity: 98.9538 cm^3
• Polarizability: 33.544823 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -3.87
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 7