{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methanamine

• ChemBase ID: 754493
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H20FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(22-16)5-8-21-24)23-9-6-13(12-20)7-10-23/h1-5,8,11,13H,6-7,9-10,12,20H2
• InChIKey: QWJZRGKWJJYZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methanamine
• Synonyms: ({1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3264038
• LogD (pH = 7.4): 0.08625921
• Log P: 2.6978636
• Molar Refractivity: 102.6359 cm^3
• Polarizability: 35.97412 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: 2.66
• LOG S: -2.84
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 3