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

• ChemBase ID: 568384
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nc(N2Cc3c(C2)cnn3CCO)cc(n1)N)N1CCOCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C15H21N7O2/c16-13-7-14(19-15(18-13)20-2-5-24-6-3-20)21-9-11-8-17-22(1-4-23)12(11)10-21/h7-8,23H,1-6,9-10H2,(H2,16,18,19)
• InChIKey: LFVQVTCDDMQBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.89750814
• LogD (pH = 7.4): 0.14974281
• Log P: 0.21955743
• Molar Refractivity: 104.1678 cm^3
• Polarizability: 32.933918 Å^3
• Polar Surface Area: 105.56 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: -0.27
• LOG S: -2.7
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4