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

• ChemBase ID: 676434
• Molecular Formular: C11H14N6S
• Molecular Mass: 262.33406
• Monoisotopic Mass: 262.10006548
• SMILES: c12c(c(nn2C)C)sc(n1)NCCn1cncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCn1cncc1)C
• InChI: InChI=1S/C11H14N6S/c1-8-9-10(16(2)15-8)14-11(18-9)13-4-6-17-5-3-12-7-17/h3,5,7H,4,6H2,1-2H3,(H,13,14)
• InChIKey: PUHXBOOIACHLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21541555
• LogD (pH = 7.4): 0.6802765
• Log P: 0.7476699
• Molar Refractivity: 82.4333 cm^3
• Polarizability: 26.468765 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.01
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4