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

• ChemBase ID: 640425
• Molecular Formular: C12H15N5S3
• Molecular Mass: 325.476
• Monoisotopic Mass: 325.04895851
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H15N5S3/c1-7-10-11(17(2)16-7)15-12(20-10)13-4-8-5-19-9(14-8)6-18-3/h5H,4,6H2,1-3H3,(H,13,15)
• InChIKey: ZNYZAILZRPUSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.041569
• LogD (pH = 7.4): 2.0421128
• Log P: 2.0421202
• Molar Refractivity: 96.7125 cm^3
• Polarizability: 32.426514 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.68
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5