1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 667794
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c12c(c(nc(n1)C)NCc1nc[nH]c1C)cnn2C
• Canonical SMILES: Cc1nc(NCc2nc[nH]c2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N7/c1-7-10(15-6-14-7)5-13-11-9-4-16-19(3)12(9)18-8(2)17-11/h4,6H,5H2,1-3H3,(H,14,15)(H,13,17,18)
• InChIKey: YIDQMPYTBGHUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79670477
• LogD (pH = 7.4): 0.28807095
• Log P: 0.38532218
• Molar Refractivity: 85.2326 cm^3
• Polarizability: 26.876965 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -1.88
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3