N,1,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 591689
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c12c(nc(nc1N(Cc1nc3c([nH]1)ccc(c3)C)C)C)n(nc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C17H19N7/c1-10-5-6-13-14(7-10)22-15(21-13)9-23(3)16-12-8-18-24(4)17(12)20-11(2)19-16/h5-8H,9H2,1-4H3,(H,21,22)
• InChIKey: TXQNUGIGVBTYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1,6-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1,6-trimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4828522
• LogD (pH = 7.4): 2.886883
• Log P: 2.8939445
• Molar Refractivity: 105.1638 cm^3
• Polarizability: 36.21247 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -3.75
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3