N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 486285
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C14H19N7/c1-8-11(9(2)19-18-8)5-6-15-13-12-10(3)20-21(4)14(12)17-7-16-13/h7H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: ADYMSRHFSVLPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16409856
• LogD (pH = 7.4): 0.67459947
• Log P: 0.7107911
• Molar Refractivity: 95.801 cm^3
• Polarizability: 30.390259 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -2.84
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4