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

• ChemBase ID: 716153
• Molecular Formular: C11H14N6OS3
• Molecular Mass: 342.46346
• Monoisotopic Mass: 342.0391221
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1sc(nn1)SCCOC
• Canonical SMILES: COCCSc1nnc(s1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H14N6OS3/c1-6-7-8(17(2)16-6)12-9(20-7)13-10-14-15-11(21-10)19-5-4-18-3/h4-5H2,1-3H3,(H,12,13,14)
• InChIKey: ZHFVLPANHWKPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7292812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.685619
• LogD (pH = 7.4): 0.66156524
• Log P: 1.960057
• Molar Refractivity: 97.0686 cm^3
• Polarizability: 32.365707 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.03
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6