2-{2-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole

• ChemBase ID: 676545
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c12nc([nH]c2cnn1C(C(C)C)C)c1n(c2nccs2)ccc1
• Canonical SMILES: CC(C(n1ncc2c1nc([nH]2)c1cccn1c1nccs1)C)C
• InChI: InChI=1S/C16H18N6S/c1-10(2)11(3)22-15-12(9-18-22)19-14(20-15)13-5-4-7-21(13)16-17-6-8-23-16/h4-11H,1-3H3,(H,19,20)
• InChIKey: KBOVWFCACWGFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{2-[1-(3-methylbutan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrrol-1-yl}-1,3-thiazole
• Synonyms: 1-(1,2-dimethylpropyl)-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.908814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5964363
• LogD (pH = 7.4): 3.596827
• Log P: 3.608588
• Molar Refractivity: 121.6502 cm^3
• Polarizability: 35.26385 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.03
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4