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

• ChemBase ID: 461092
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c12c(CN(c3nc(ccn3)NCC)C2)cnn1CCO
• Canonical SMILES: CCNc1ccnc(n1)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C13H18N6O/c1-2-14-12-3-4-15-13(17-12)18-8-10-7-16-19(5-6-20)11(10)9-18/h3-4,7,20H,2,5-6,8-9H2,1H3,(H,14,15,17)
• InChIKey: YIPZNTRWWGYQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.77270174
• LogD (pH = 7.4): 0.2718642
• Log P: 0.39406854
• Molar Refractivity: 90.5932 cm^3
• Polarizability: 28.102905 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.22
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5