N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 421374
• Molecular Formular: C16H16N8S
• Molecular Mass: 352.41684
• Monoisotopic Mass: 352.12186355
• SMILES: c12nc(nc(c1cnn2C)NCc1nnc(s1)CC)c1cnccc1
• Canonical SMILES: CCc1nnc(s1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C16H16N8S/c1-3-12-22-23-13(25-12)9-18-15-11-8-19-24(2)16(11)21-14(20-15)10-5-4-6-17-7-10/h4-8H,3,9H2,1-2H3,(H,18,20,21)
• InChIKey: NFBAFHHTUPTVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857954
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4092028
• LogD (pH = 7.4): 1.4173009
• Log P: 1.4174055
• Molar Refractivity: 120.0059 cm^3
• Polarizability: 36.43631 Å^3
• Polar Surface Area: 94.3 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: 0.16
• LOG S: -2.27
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5