2,5-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 730747
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: n12c(nc(cc1NCCSc1[nH]nnc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCSc1cnn[nH]1)C
• InChI: InChI=1S/C12H15N7S/c1-8-5-10(19-11(15-8)6-9(2)17-19)13-3-4-20-12-7-14-18-16-12/h5-7,13H,3-4H2,1-2H3,(H,14,16,18)
• InChIKey: NFWODAKCTNWFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-dimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,5-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6566025
• LogD (pH = 7.4): 0.44107598
• Log P: 0.66063386
• Molar Refractivity: 90.7525 cm^3
• Polarizability: 29.346798 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.92
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 5