N-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]acetamide

• ChemBase ID: 705070
• Molecular Formular: C10H15N5OS
• Molecular Mass: 253.324
• Monoisotopic Mass: 253.09973113
• SMILES: c12c(c(nn2C)C)sc(n1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H15N5OS/c1-6-8-9(15(3)14-6)13-10(17-8)12-5-4-11-7(2)16/h4-5H2,1-3H3,(H,11,16)(H,12,13)
• InChIKey: QMDZDXUVGCSRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13792747
• LogD (pH = 7.4): -0.13740098
• Log P: -0.13739423
• Molar Refractivity: 77.8864 cm^3
• Polarizability: 25.059591 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.54
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4