5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 6144
• Molecular Formular: C18H14FN5
• Molecular Mass: 319.3356632
• Monoisotopic Mass: 319.12332369
• SMILES: c1c2n(nc1)c(cc(n2)c1ccccc1F)NCc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
• InChIKey: ZAIYYXVHGBMLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine; 5-(2-fluorophenyl)-N-(4-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

Database IDs

• PubChem SID: 99445005; 160969569
• PubChem CID: 21066096

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.787883
• LogD (pH = 7.4): 2.8959982
• Log P: 2.89762
• Molar Refractivity: 100.657 cm^3
• Polarizability: 34.66009 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.25
• LOG S: -4.26
• Solubility (Water): 1.77e-02 g/l

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -2.82
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4

DETAILS

DrugBank - DB08534

Drug information: experimental