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

• ChemBase ID: 471551
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: c12c(CN(c3c4c(ncn3)scc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C13H13N5OS/c19-3-2-18-11-7-17(6-9(11)5-16-18)12-10-1-4-20-13(10)15-8-14-12/h1,4-5,8,19H,2-3,6-7H2
• InChIKey: BUIAFRDOWFRVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1196625
• LogD (pH = 7.4): 1.129062
• Log P: 1.1291833
• Molar Refractivity: 88.9975 cm^3
• Polarizability: 28.8013 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.62
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3