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

• ChemBase ID: 732755
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSc1[nH]nnc1)C
• Canonical SMILES: Cc1cc(NCCSc2[nH]nnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H17N7S/c1-8-6-11(14-4-5-21-12-7-15-19-17-12)20-13(16-8)9(2)10(3)18-20/h6-7,14H,4-5H2,1-3H3,(H,15,17,19)
• InChIKey: QRKNGLXBPKFXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.5638866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1700828
• LogD (pH = 7.4): 0.9544981
• Log P: 1.1740552
• Molar Refractivity: 95.7937 cm^3
• Polarizability: 31.102524 Å^3
• Polar Surface Area: 83.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.42
• Polar Surface Area: 83.79 Å^2