{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanamine

• ChemBase ID: 317069
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H20FN5/c19-15-6-2-1-5-14(15)16-10-18(24-17(22-16)7-8-21-24)23-9-3-4-13(11-20)12-23/h1-2,5-8,10,13H,3-4,9,11-12,20H2
• InChIKey: XVEFZSAGQIYHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanamine
• IUPAC Traditional name: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanamine
• Synonyms: ({1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.272453
• LogD (pH = 7.4): 0.40304765
• Log P: 2.7394204
• Molar Refractivity: 102.5371 cm^3
• Polarizability: 35.974113 Å^3
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.81
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 3