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

• ChemBase ID: 313490
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: c12nc([nH]c1cnn2C(CC)C)c1n(ccc1)c1cnccc1
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1cccn1c1cccnc1)C
• InChI: InChI=1S/C17H18N6/c1-3-12(2)23-17-14(11-19-23)20-16(21-17)15-7-5-9-22(15)13-6-4-8-18-10-13/h4-12H,3H2,1-2H3,(H,20,21)
• InChIKey: YZUMASWJQYHEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(butan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrrol-1-yl}pyridine
• IUPAC Traditional name: 3-{2-[1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrrol-1-yl}pyridine
• Synonyms: 1-sec-butyl-5-[1-(3-pyridinyl)-1H-pyrrol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.941124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4892159
• LogD (pH = 7.4): 2.66895
• Log P: 2.6829
• Molar Refractivity: 120.34 cm^3
• Polarizability: 35.44585 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: 3.84
• LOG S: -4.71
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4