2-[5-(dimethoxy-1,3,5-triazin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 580894
• Molecular Formular: C12H16N6O3
• Molecular Mass: 292.29384
• Monoisotopic Mass: 292.1283884
• SMILES: c1(N2Cc3c(C2)cnn3CCO)nc(nc(n1)OC)OC
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(OC)nc(n1)OC
• InChI: InChI=1S/C12H16N6O3/c1-20-11-14-10(15-12(16-11)21-2)17-6-8-5-13-18(3-4-19)9(8)7-17/h5,19H,3-4,6-7H2,1-2H3
• InChIKey: HSDNTTKDGXTZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethoxy-1,3,5-triazin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(dimethoxy-1,3,5-triazin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8181583
• LogD (pH = 7.4): 0.8182498
• Log P: 0.818251
• Molar Refractivity: 87.955 cm^3
• Polarizability: 27.562847 Å^3
• Polar Surface Area: 98.42 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: -1.86
• LOG S: -1.05
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 5