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

• ChemBase ID: 404750
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c12c(CN(c3nc(nc(c3)OC)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C12H16N6O2/c1-20-11-4-10(15-12(13)16-11)17-6-8-5-14-18(2-3-19)9(8)7-17/h4-5,19H,2-3,6-7H2,1H3,(H2,13,15,16)
• InChIKey: VZELDCNDWOBBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348221
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0779077
• LogD (pH = 7.4): 0.0731179
• Log P: 0.17234276
• Molar Refractivity: 87.1279 cm^3
• Polarizability: 26.99227 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.27
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 4