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

• ChemBase ID: 528548
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c12c(c(nc(n2)C)NC(c2nc3c([nH]2)cccc3)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2nc3c([nH]2)cccc3)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H19N7/c1-9-14-16(19-11(3)20-17(14)24(4)23-9)18-10(2)15-21-12-7-5-6-8-13(12)22-15/h5-8,10H,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: DJXSJVFOVXYMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.403604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3630264
• LogD (pH = 7.4): 2.471936
• Log P: 2.4735699
• Molar Refractivity: 104.9732 cm^3
• Polarizability: 36.211647 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -4.45