5-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentan-1-ol

• ChemBase ID: 404528
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n12c(nc(cc1NCCCCCO)c1ccccc1)ccn2
• Canonical SMILES: OCCCCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-12-6-2-5-10-18-17-13-15(14-7-3-1-4-8-14)20-16-9-11-19-21(16)17/h1,3-4,7-9,11,13,18,22H,2,5-6,10,12H2
• InChIKey: RULDFEDEUBOEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentan-1-ol
• IUPAC Traditional name: 5-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentan-1-ol
• Synonyms: 5-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-pentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5798666
• LogD (pH = 7.4): 2.579906
• Log P: 2.5799065
• Molar Refractivity: 98.3882 cm^3
• Polarizability: 34.316875 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.59
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 7