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

• ChemBase ID: 786194
• Molecular Formular: C18H15FN6O
• Molecular Mass: 350.3497032
• Monoisotopic Mass: 350.12913735
• SMILES: n12c(nc(cc1NCc1nc(nc(c1)O)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Oc1cc(CNc2cc(nc3n2ncc3)c2ccccc2F)nc(n1)C
• InChI: InChI=1S/C18H15FN6O/c1-11-22-12(8-18(26)23-11)10-20-17-9-15(13-4-2-3-5-14(13)19)24-16-6-7-21-25(16)17/h2-9,20H,10H2,1H3,(H,22,23,26)
• InChIKey: CQFGOEJWYZMTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2807229
• LogD (pH = 7.4): 3.2807505
• Log P: 3.2807627
• Molar Refractivity: 105.8748 cm^3
• Polarizability: 36.15541 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.01
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 4