5-ethyl-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 856498
• Molecular Formular: C18H21FN4S
• Molecular Mass: 344.4495432
• Monoisotopic Mass: 344.14709591
• SMILES: n12c(nc(cc1NCCCSCc1c(F)cccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCCCSCc2ccccc2F)n2c(n1)ccn2
• InChI: InChI=1S/C18H21FN4S/c1-2-15-12-18(23-17(22-15)8-10-21-23)20-9-5-11-24-13-14-6-3-4-7-16(14)19/h3-4,6-8,10,12,20H,2,5,9,11,13H2,1H3
• InChIKey: NFRZHSIQBXSBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-{3-[(2-fluorobenzyl)thio]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8185315
• LogD (pH = 7.4): 3.8185806
• Log P: 3.818581
• Molar Refractivity: 109.1546 cm^3
• Polarizability: 36.799747 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.34
• LOG S: -5.42
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 8