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

• ChemBase ID: 466139
• Molecular Formular: C11H14N8
• Molecular Mass: 258.28246
• Monoisotopic Mass: 258.13414249
• SMILES: n1n(c2c(c1C)c(ncn2)NCCn1cnnc1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCn1cnnc1)ncn2)C
• InChI: InChI=1S/C11H14N8/c1-8-9-10(12-3-4-19-6-15-16-7-19)13-5-14-11(9)18(2)17-8/h5-7H,3-4H2,1-2H3,(H,12,13,14)
• InChIKey: SDYDMYUBDMLQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.075218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8561783
• LogD (pH = 7.4): -1.0265139
• Log P: -0.9909835
• Molar Refractivity: 85.1615 cm^3
• Polarizability: 26.022547 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.07
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4