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

• ChemBase ID: 694205
• Molecular Formular: C12H19N5OS
• Molecular Mass: 281.37716
• Monoisotopic Mass: 281.13103125
• SMILES: c12c(c(nc(n1)COC)NCCSCC)cnn2C
• Canonical SMILES: COCc1nc(NCCSCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H19N5OS/c1-4-19-6-5-13-11-9-7-14-17(2)12(9)16-10(15-11)8-18-3/h7H,4-6,8H2,1-3H3,(H,13,15,16)
• InChIKey: DUPPMPDEOMUTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.427599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2808579
• LogD (pH = 7.4): 1.2808679
• Log P: 1.280868
• Molar Refractivity: 91.4148 cm^3
• Polarizability: 29.899397 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.35
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7