N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 576154
• Molecular Formular: C14H16N8OS
• Molecular Mass: 344.39484
• Monoisotopic Mass: 344.11677817
• SMILES: c12nc(cn1ncs2)C(Nc1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(NC(c2cn3c(n2)scn3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H16N8OS/c1-8(10-5-22-14(18-10)24-7-16-22)17-12-9-4-15-21(2)13(9)20-11(19-12)6-23-3/h4-5,7-8H,6H2,1-3H3,(H,17,19,20)
• InChIKey: KWDFOMJIRAXZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720011
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4701513
• LogD (pH = 7.4): 1.4706242
• Log P: 1.4706302
• Molar Refractivity: 123.6265 cm^3
• Polarizability: 33.597103 Å^3
• Polar Surface Area: 95.05 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: 0.18
• LOG S: -3.46
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 5