N-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 572938
• Molecular Formular: C16H16F2N4O
• Molecular Mass: 318.3212464
• Monoisotopic Mass: 318.12921759
• SMILES: n12c(nc(cc1NCc1cc(c(c(c1)F)OC)F)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2cc(F)c(c(c2)F)OC)n2c(n1)ccn2
• InChI: InChI=1S/C16H16F2N4O/c1-3-11-8-15(22-14(21-11)4-5-20-22)19-9-10-6-12(17)16(23-2)13(18)7-10/h4-8,19H,3,9H2,1-2H3
• InChIKey: JZCYENYFXHQJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(3,5-difluoro-4-methoxybenzyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8991058
• LogD (pH = 7.4): 2.899153
• Log P: 2.8991535
• Molar Refractivity: 93.9477 cm^3
• Polarizability: 30.485899 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: 3.15
• LOG S: -4.21
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 5