N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 757602
• Molecular Formular: C14H20N8S
• Molecular Mass: 332.4272
• Monoisotopic Mass: 332.15316368
• SMILES: n1(c(nnc1C)SCCNc1c2c(nc(n1)C)n(nc2)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2cnn3C)nnc1C
• InChI: InChI=1S/C14H20N8S/c1-5-22-10(3)19-20-14(22)23-7-6-15-12-11-8-16-21(4)13(11)18-9(2)17-12/h8H,5-7H2,1-4H3,(H,15,17,18)
• InChIKey: PENFWHJLKONKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.929604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.964121
• LogD (pH = 7.4): 0.9648559
• Log P: 0.9648653
• Molar Refractivity: 106.8191 cm^3
• Polarizability: 34.52537 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -3.79
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6