N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 865848
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: n12c(nc(cc1NCC1(c3cc(F)ccc3)CCOCC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC2(CCOCC2)c2cccc(c2)F)n2c(n1)ccn2
• InChI: InChI=1S/C21H25FN4O/c1-2-4-18-14-20(26-19(25-18)7-10-24-26)23-15-21(8-11-27-12-9-21)16-5-3-6-17(22)13-16/h3,5-7,10,13-14,23H,2,4,8-9,11-12,15H2,1H3
• InChIKey: ZUPKIBGAKCEMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5677621
• LogD (pH = 7.4): 3.5678093
• Log P: 3.56781
• Molar Refractivity: 115.0431 cm^3
• Polarizability: 39.155384 Å^3
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -5.51
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 6