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

• ChemBase ID: 687854
• Molecular Formular: C18H21N9
• Molecular Mass: 363.41964
• Monoisotopic Mass: 363.19199172
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1n(cnn1)CC)c(nn2C)C
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H21N9/c1-4-27-11-21-24-14(27)8-10-20-17-15-12(2)25-26(3)18(15)23-16(22-17)13-7-5-6-9-19-13/h5-7,9,11H,4,8,10H2,1-3H3,(H,20,22,23)
• InChIKey: ISGARYFSHMNQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.49806
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1270542
• LogD (pH = 7.4): 1.1279457
• Log P: 1.1279571
• Molar Refractivity: 127.3423 cm^3
• Polarizability: 38.9787 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -3.39
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6