3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 590329
• Molecular Formular: C10H12N8OS
• Molecular Mass: 292.32028
• Monoisotopic Mass: 292.08547804
• SMILES: c1(n(nnn1)C)SCCNc1c2c(onc2C)ncn1
• Canonical SMILES: Cn1nnnc1SCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C10H12N8OS/c1-6-7-8(12-5-13-9(7)19-15-6)11-3-4-20-10-14-16-17-18(10)2/h5H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: VGWSGIGGCIKCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.160866
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.22834821
• LogD (pH = 7.4): 0.23313373
• Log P: 0.2331951
• Molar Refractivity: 89.5444 cm^3
• Polarizability: 27.588478 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.44
• LOG S: -1.86
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5