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

• ChemBase ID: 786509
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NC(Cn1cncc1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccccc2)Cn2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-17-23-18(15-11-21-25(2)19(15)24-17)22-16(12-26-10-9-20-13-26)14-7-5-4-6-8-14/h4-11,13,16H,3,12H2,1-2H3,(H,22,23,24)
• InChIKey: AANKJGJIMCETJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[2-(imidazol-1-yl)-1-phenylethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.078598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0298421
• LogD (pH = 7.4): 2.7338293
• Log P: 2.8096814
• Molar Refractivity: 113.8879 cm^3
• Polarizability: 38.29649 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.23
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6