2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 355697
• Molecular Formular: C10H11N7OS
• Molecular Mass: 277.30564
• Monoisotopic Mass: 277.07457901
• SMILES: c12nc(oc1ncnc2NCCSc1[nH]nnc1)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCSc1cnn[nH]1)ncn2
• InChI: InChI=1S/C10H11N7OS/c1-6-15-8-9(12-5-13-10(8)18-6)11-2-3-19-7-4-14-17-16-7/h4-5H,2-3H2,1H3,(H,11,12,13)(H,14,16,17)
• InChIKey: INFFXFZOAPMLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13305585
• LogD (pH = 7.4): -0.08258744
• Log P: 0.13696924
• Molar Refractivity: 72.6368 cm^3
• Polarizability: 26.637106 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -1.9
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 5