methyl 3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-3-phenylpropanoate

• ChemBase ID: 495449
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c12c(c(nn2C)C)sc(n1)NC(CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CC(c1ccccc1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-14-15(20(2)19-10)18-16(23-14)17-12(9-13(21)22-3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,17,18)
• InChIKey: JZMXPVWSGRXFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4854913
• LogD (pH = 7.4): 2.4858685
• Log P: 2.4858732
• Molar Refractivity: 100.3287 cm^3
• Polarizability: 34.16388 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.33
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6