1-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 328787
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12c(CN(c3nc(N4CCC(CC4)O)ccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C16H22N6O2/c23-8-7-22-14-11-21(10-12(14)9-18-22)16-17-4-1-15(19-16)20-5-2-13(24)3-6-20/h1,4,9,13,23-24H,2-3,5-8,10-11H2
• InChIKey: QPJXLTFHUCTVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971801
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1136322
• LogD (pH = 7.4): -0.10519442
• Log P: -0.009414094
• Molar Refractivity: 103.8037 cm^3
• Polarizability: 33.539143 Å^3
• Polar Surface Area: 90.54 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: -0.19
• LOG S: -2.76
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4