[(3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine

• ChemBase ID: 838653
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c12nc([nH]c1cnn2CCCC)c1cc(CN(C)C)ccc1
• Canonical SMILES: CCCCn1ncc2c1nc([nH]2)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C17H23N5/c1-4-5-9-22-17-15(11-18-22)19-16(20-17)14-8-6-7-13(10-14)12-21(2)3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,19,20)
• InChIKey: XOKVWGKVLJKGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine
• IUPAC Traditional name: [(3-{1-butyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine
• Synonyms: 1-[3-(1-butyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenyl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.483008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23184156
• LogD (pH = 7.4): 1.3820864
• Log P: 2.5422575
• Molar Refractivity: 111.5919 cm^3
• Polarizability: 35.423626 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -3.73
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6