1-methyl-N-[3-(methylsulfanyl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 817644
• Molecular Formular: C13H21N5S
• Molecular Mass: 279.40434
• Monoisotopic Mass: 279.1517667
• SMILES: c12nc(nc(c1cnn2C)NCCCSC)C(C)C
• Canonical SMILES: CSCCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H21N5S/c1-9(2)11-16-12(14-6-5-7-19-4)10-8-15-18(3)13(10)17-11/h8-9H,5-7H2,1-4H3,(H,14,16,17)
• InChIKey: JLKMECFTLINOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(methylsulfanyl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-1-methyl-N-[3-(methylsulfanyl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-isopropyl-1-methyl-N-[3-(methylthio)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.496635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6798613
• LogD (pH = 7.4): 2.680008
• Log P: 2.6800098
• Molar Refractivity: 94.0764 cm^3
• Polarizability: 30.960567 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.07