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

• ChemBase ID: 453748
• Molecular Formular: C13H21N5S
• Molecular Mass: 279.40434
• Monoisotopic Mass: 279.1517667
• SMILES: c12nc(nc(c1cnn2C)NCCSCC)C(C)C
• Canonical SMILES: CCSCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H21N5S/c1-5-19-7-6-14-12-10-8-15-18(4)13(10)17-11(16-12)9(2)3/h8-9H,5-7H2,1-4H3,(H,14,16,17)
• InChIKey: XDLDSOSPVQMQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(ethylthio)ethyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.900862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6959233
• LogD (pH = 7.4): 2.6960676
• Log P: 2.6960692
• Molar Refractivity: 94.1628 cm^3
• Polarizability: 30.961964 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.21
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6