1-phenyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

• ChemBase ID: 704492
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n12c(nc(cc1NCC(c1ccccc1)O)C(C)C)ccn2
• Canonical SMILES: OC(c1ccccc1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H20N4O/c1-12(2)14-10-17(21-16(20-14)8-9-19-21)18-11-15(22)13-6-4-3-5-7-13/h3-10,12,15,18,22H,11H2,1-2H3
• InChIKey: KRWNVWMDYLUTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-phenylethanol
• Synonyms: 2-[(5-isopropylpyrazolo[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): 2.684026
• LogD (pH = 7.4): 2.6840715
• Log P: 2.6840723
• Molar Refractivity: 97.5887 cm^3
• Polarizability: 32.85796 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: 2.97
• LOG S: -3.9
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5