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

• ChemBase ID: 784268
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCc1ncc[nH]1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1ncc[nH]1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H18N8/c1-11-14-16(21-8-5-13-19-9-10-20-13)22-15(12-3-6-18-7-4-12)23-17(14)25(2)24-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,19,20)(H,21,22,23)
• InChIKey: ROVQWROINJOPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18284766
• LogD (pH = 7.4): 1.0585974
• Log P: 1.2670163
• Molar Refractivity: 117.8528 cm^3
• Polarizability: 36.243435 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.78
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5