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

• ChemBase ID: 347153
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1n(ccn1)Cc1ccccc1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2nccn2Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-17-23-19(16-12-22-26(3)20(16)24-17)25(2)14-18-21-10-11-27(18)13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3
• InChIKey: WEVBINWJTUXQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8955455
• LogD (pH = 7.4): 3.5051694
• Log P: 3.5221248
• Molar Refractivity: 118.3031 cm^3
• Polarizability: 40.139397 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.14
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6