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

• ChemBase ID: 412484
• Molecular Formular: C11H14N6S3
• Molecular Mass: 326.46406
• Monoisotopic Mass: 326.04420748
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C11H14N6S3/c1-6-8-9(17(3)16-6)13-10(20-8)12-4-5-18-11-15-14-7(2)19-11/h4-5H2,1-3H3,(H,12,13)
• InChIKey: OWRJDCJPCXJNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7353525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5928179
• LogD (pH = 7.4): 1.5933496
• Log P: 1.5933564
• Molar Refractivity: 96.7891 cm^3
• Polarizability: 31.545235 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.84
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5