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

• ChemBase ID: 574750
• Molecular Formular: C17H19N9
• Molecular Mass: 349.39306
• Monoisotopic Mass: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NCCn1nc(nc1C)C)c1cnccc1
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N9/c1-11-21-12(2)26(24-11)8-7-19-16-14-10-20-25(3)17(14)23-15(22-16)13-5-4-6-18-9-13/h4-6,9-10H,7-8H2,1-3H3,(H,19,22,23)
• InChIKey: ABFBQBBRCKISNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.049768
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.349708
• LogD (pH = 7.4): 1.3587252
• Log P: 1.3588413
• Molar Refractivity: 132.8991 cm^3
• Polarizability: 37.12268 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -3.01
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 5