1,3-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 409374
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2sc3c(n2)n(nc3C)C)cc(c1OC)OC
• InChI: InChI=1S/C16H20N4O3S/c1-9-14-15(20(2)19-9)18-16(24-14)17-8-10-6-11(21-3)13(23-5)12(7-10)22-4/h6-7H,8H2,1-5H3,(H,17,18)
• InChIKey: SUSYKGSIQRMTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056599
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0916915
• LogD (pH = 7.4): 2.0921957
• Log P: 2.0922022
• Molar Refractivity: 104.495 cm^3
• Polarizability: 35.45305 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.77
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 6