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

• ChemBase ID: 452219
• Molecular Formular: C13H17N7
• Molecular Mass: 271.32098
• Monoisotopic Mass: 271.15454358
• SMILES: c12c(c(nc(n2)C)NCCn2nccc2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCn2cccn2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C13H17N7/c1-9-11-12(14-6-8-20-7-4-5-15-20)16-10(2)17-13(11)19(3)18-9/h4-5,7H,6,8H2,1-3H3,(H,14,16,17)
• InChIKey: QCLXVYYZCSZQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.255833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86737883
• LogD (pH = 7.4): 0.8678119
• Log P: 0.86781746
• Molar Refractivity: 100.6216 cm^3
• Polarizability: 28.629414 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.79
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4