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

• ChemBase ID: 529949
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c12c(c(nc(n2)C)NCc2nc(n[nH]2)c2ccccc2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2[nH]nc(n2)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H18N8/c1-10-14-16(19-11(2)20-17(14)25(3)24-10)18-9-13-21-15(23-22-13)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,19,20)(H,21,22,23)
• InChIKey: STBCBBNSELAMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.053504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6457767
• LogD (pH = 7.4): 2.562848
• Log P: 2.6472454
• Molar Refractivity: 119.8414 cm^3
• Polarizability: 36.247017 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.31
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4