N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 374367
• Molecular Formular: C12H14N6S2
• Molecular Mass: 306.40976
• Monoisotopic Mass: 306.07213648
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc2n(c1)CCS2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C12H14N6S2/c1-7-9-10(17(2)16-7)15-11(20-9)13-5-8-6-18-3-4-19-12(18)14-8/h6H,3-5H2,1-2H3,(H,13,15)
• InChIKey: SEZJKRXLZZCRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5905575
• LogD (pH = 7.4): 1.6325864
• Log P: 1.6331508
• Molar Refractivity: 92.9011 cm^3
• Polarizability: 30.652395 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.31
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3