N-[(2,5-difluorophenyl)methyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 853932
• Molecular Formular: C15H14F2N4O
• Molecular Mass: 304.2946664
• Monoisotopic Mass: 304.11356753
• SMILES: n12c(nc(cc1NCc1c(ccc(c1)F)F)COC)ccn2
• Canonical SMILES: COCc1cc(NCc2cc(F)ccc2F)n2c(n1)ccn2
• InChI: InChI=1S/C15H14F2N4O/c1-22-9-12-7-15(21-14(20-12)4-5-19-21)18-8-10-6-11(16)2-3-13(10)17/h2-7,18H,8-9H2,1H3
• InChIKey: YZVFSEDWDHKFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(2,5-difluorobenzyl)-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1821327
• LogD (pH = 7.4): 2.182167
• Log P: 2.1821673
• Molar Refractivity: 89.311 cm^3
• Polarizability: 28.745947 Å^3
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.22
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 5