2-{5-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 584679
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: c12c(CN(c3nc(nc(c3)OC(C)C)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C14H20N6O2/c1-9(2)22-13-5-12(17-14(15)18-13)19-7-10-6-16-20(3-4-21)11(10)8-19/h5-6,9,21H,3-4,7-8H2,1-2H3,(H2,15,17,18)
• InChIKey: NGVAZZWVOYIRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34729
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2558197
• LogD (pH = 7.4): 0.8584874
• Log P: 0.94572574
• Molar Refractivity: 96.2953 cm^3
• Polarizability: 30.649385 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -1.92
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5