1,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 376612
• Molecular Formular: C10H14N8S2
• Molecular Mass: 310.40176
• Monoisotopic Mass: 310.07828449
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1n(nnn1)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCSc1nnnn1C)C
• InChI: InChI=1S/C10H14N8S2/c1-6-7-8(17(2)14-6)12-9(20-7)11-4-5-19-10-13-15-16-18(10)3/h4-5H2,1-3H3,(H,11,12)
• InChIKey: WLJKAIHFZLIDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0741754
• LogD (pH = 7.4): 1.0747046
• Log P: 1.0747114
• Molar Refractivity: 104.4938 cm^3
• Polarizability: 29.71047 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.75
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5