N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 590504
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c12c(NC(Cn3cncc3)c3ccccc3)ncnc1n(nc2C)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C18H19N7/c1-13-16-17(20-11-21-18(16)24(2)23-13)22-15(10-25-9-8-19-12-25)14-6-4-3-5-7-14/h3-9,11-12,15H,10H2,1-2H3,(H,20,21,22)
• InChIKey: RYCWHJGVKGGUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39753667
• LogD (pH = 7.4): 1.6551341
• Log P: 1.7537084
• Molar Refractivity: 109.2281 cm^3
• Polarizability: 36.45349 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.02
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5