3,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 857490
• Molecular Formular: C11H13N7OS
• Molecular Mass: 291.33222
• Monoisotopic Mass: 291.09022907
• SMILES: c12c(c(nc(n1)C)NCCSc1[nH]nnc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCSc2[nH]nnc2)c2c(n1)onc2C
• InChI: InChI=1S/C11H13N7OS/c1-6-9-10(14-7(2)15-11(9)19-17-6)12-3-4-20-8-5-13-18-16-8/h5H,3-4H2,1-2H3,(H,12,14,15)(H,13,16,18)
• InChIKey: VIKPGSJOIRVSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.5638843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.81744105
• LogD (pH = 7.4): 0.6027633
• Log P: 0.8212449
• Molar Refractivity: 78.5166 cm^3
• Polarizability: 28.391596 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -3.12
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 5