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

• ChemBase ID: 361316
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c12c(onc2C)ncnc1NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H16N6O2/c1-9-11-12(16-7-17-13(11)21-18-9)15-6-10-5-14-8-19(10)3-4-20-2/h5,7-8H,3-4,6H2,1-2H3,(H,15,16,17)
• InChIKey: YLZDMTVMWWSFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7746599
• LogD (pH = 7.4): -0.32961002
• Log P: -0.2980686
• Molar Refractivity: 78.9285 cm^3
• Polarizability: 28.729055 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.69
• LOG S: -1.81
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6