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

• ChemBase ID: 780597
• Molecular Formular: C14H19N7O
• Molecular Mass: 301.34696
• Monoisotopic Mass: 301.16510826
• SMILES: c12c(CN(c3nc(nc(c3)NC3CC3)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C14H19N7O/c15-14-18-12(17-10-1-2-10)5-13(19-14)20-7-9-6-16-21(3-4-22)11(9)8-20/h5-6,10,22H,1-4,7-8H2,(H3,15,17,18,19)
• InChIKey: QCYRSNNYOORFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384988
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0427322
• LogD (pH = 7.4): 0.15171754
• Log P: 0.26835668
• Molar Refractivity: 98.0697 cm^3
• Polarizability: 30.372034 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.04
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5