N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 701044
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(OC)cccc1)CC(C)C
• Canonical SMILES: COc1ccccc1CN(c1sc2c(n1)n(nc2C)C)CC(C)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)10-22(11-14-8-6-7-9-15(14)23-5)18-19-17-16(24-18)13(3)20-21(17)4/h6-9,12H,10-11H2,1-5H3
• InChIKey: GMOCCBKUBVEVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-1,3-dimethyl-N-(2-methylpropyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-isobutyl-N-(2-methoxybenzyl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2870235
• LogD (pH = 7.4): 4.2871127
• Log P: 4.2871137
• Molar Refractivity: 109.5476 cm^3
• Polarizability: 37.737305 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.23
• LOG S: -5.32
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6