N-[(2-chloro-6-fluorophenyl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 355563
• Molecular Formular: C18H13ClFN5
• Molecular Mass: 353.7807232
• Monoisotopic Mass: 353.08435134
• SMILES: n12c(nc(cc1NCc1c(F)cccc1Cl)c1ccncc1)ccn2
• Canonical SMILES: Fc1cccc(c1CNc1cc(nc2n1ncc2)c1ccncc1)Cl
• InChI: InChI=1S/C18H13ClFN5/c19-14-2-1-3-15(20)13(14)11-22-18-10-16(12-4-7-21-8-5-12)24-17-6-9-23-25(17)18/h1-10,22H,11H2
• InChIKey: QZUZESCPNWWQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(2-chloro-6-fluorobenzyl)-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.492382
• LogD (pH = 7.4): 3.5015464
• Log P: 3.5016646
• Molar Refractivity: 105.4618 cm^3
• Polarizability: 36.534073 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.21
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4