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

• ChemBase ID: 615377
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C17H18N6S/c1-12-15-16(22(2)21-12)20-17(24-15)19-14(10-23-9-8-18-11-23)13-6-4-3-5-7-13/h3-9,11,14H,10H2,1-2H3,(H,19,20)
• InChIKey: IVXNRSSNWYAYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.92

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.0167675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0002756
• LogD (pH = 7.4): 2.465156
• Log P: 2.5319102
• Molar Refractivity: 106.7161 cm^3
• Polarizability: 36.026463 Å^3
• Polar Surface Area: 60.56 Å^2