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

• ChemBase ID: 522374
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)C(Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H16N6S/c1-6-5-13-10(14-6)8(3)15-12-16-11-9(19-12)7(2)17-18(11)4/h5,8H,1-4H3,(H,13,14)(H,15,16)
• InChIKey: FIHFZYLSMVQXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.365555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63485974
• LogD (pH = 7.4): 1.2033896
• Log P: 1.2200469
• Molar Refractivity: 86.4726 cm^3
• Polarizability: 28.304628 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.52
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3