N,1,3-trimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 691840
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C17H18N6S/c1-12-15-16(22(3)20-12)19-17(24-15)21(2)11-13-7-4-5-8-14(13)23-10-6-9-18-23/h4-10H,11H2,1-3H3
• InChIKey: WEDCGOUVEGVBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N,1,3-trimethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N,1,3-trimethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2861497
• LogD (pH = 7.4): 3.2862985
• Log P: 3.2863004
• Molar Refractivity: 107.7019 cm^3
• Polarizability: 36.771362 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.06
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4