1,6-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 453311
• Molecular Formular: C12H16N8
• Molecular Mass: 272.30904
• Monoisotopic Mass: 272.14979255
• SMILES: c12c(c(nc(n1)C)NCCCn1nncc1)cnn2C
• Canonical SMILES: Cc1nc(NCCCn2nncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H16N8/c1-9-16-11(10-8-15-19(2)12(10)17-9)13-4-3-6-20-7-5-14-18-20/h5,7-8H,3-4,6H2,1-2H3,(H,13,16,17)
• InChIKey: YNJHCLJGNKANEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.50299
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23646288
• LogD (pH = 7.4): 0.23678201
• Log P: 0.23678608
• Molar Refractivity: 99.2525 cm^3
• Polarizability: 27.852808 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.06
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5