1,3-dimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 694970
• Molecular Formular: C11H15N7S
• Molecular Mass: 277.3487
• Monoisotopic Mass: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1sc2c(n1)n(nc2C)C)Cn1cncn1
• InChI: InChI=1S/C11H15N7S/c1-7(4-18-6-12-5-13-18)14-11-15-10-9(19-11)8(2)16-17(10)3/h5-7H,4H2,1-3H3,(H,14,15)
• InChIKey: REEOLUXVDDYXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7996306
• LogD (pH = 7.4): 0.80036974
• Log P: 0.8003793
• Molar Refractivity: 97.0781 cm^3
• Polarizability: 27.44858 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.86
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4