6-(2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 498641
• Molecular Formular: C18H15FN6O
• Molecular Mass: 350.3497032
• Monoisotopic Mass: 350.12913735
• SMILES: n12c(nc(cc1NCCc1cc(ncn1)O)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCCc2ncnc(c2)O)n2c(n1)ccn2
• InChI: InChI=1S/C18H15FN6O/c19-13-3-1-12(2-4-13)15-10-17(25-16(24-15)6-8-23-25)20-7-5-14-9-18(26)22-11-21-14/h1-4,6,8-11,20H,5,7H2,(H,21,22,26)
• InChIKey: PXUZJPTVRNDUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol
• Synonyms: 6-(2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8011098
• LogD (pH = 7.4): 2.8011544
• Log P: 2.801159
• Molar Refractivity: 105.9498 cm^3
• Polarizability: 36.14855 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.75
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 5