N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 707107
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C13H18N6O2S/c1-7-10-11(19(3)17-7)16-13(22-10)14-8(2)12-15-9(18-21-12)5-6-20-4/h8H,5-6H2,1-4H3,(H,14,16)
• InChIKey: YFGBVWLYVGOKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6252749
• LogD (pH = 7.4): 1.6257348
• Log P: 1.6257585
• Molar Refractivity: 95.3196 cm^3
• Polarizability: 31.065456 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: 1.22
• LOG S: -2.59
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6