N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-ethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 314385
• Molecular Formular: C10H13N7S
• Molecular Mass: 263.32212
• Monoisotopic Mass: 263.09531445
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1ncnn1CC
• Canonical SMILES: CCn1ncnc1Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H13N7S/c1-4-17-9(11-5-12-17)14-10-13-8-7(18-10)6(2)15-16(8)3/h5H,4H2,1-3H3,(H,11,12,13,14)
• InChIKey: NAFHNPIJPYREQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4730887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5852128
• LogD (pH = 7.4): 1.3331392
• Log P: 1.590289
• Molar Refractivity: 91.0846 cm^3
• Polarizability: 25.619715 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.2
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3