1-({1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}sulfanyl)-N,N-dimethylformamide

• ChemBase ID: 266309
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c12c(c(nn1C)C)cc(SC(=O)N(C)C)cn2
• Canonical SMILES: O=C(N(C)C)Sc1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C11H14N4OS/c1-7-9-5-8(17-11(16)14(2)3)6-12-10(9)15(4)13-7/h5-6H,1-4H3
• InChIKey: FUABDTDDLQNZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}sulfanyl)-N,N-dimethylformamide
• IUPAC Traditional name: 1-({1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}sulfanyl)-N,N-dimethylformamide
• Synonyms: 1-({1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}sulfanyl)-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD16040007
• PubChem SID: 164322219
• PubChem CID: 47002666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8966047
• LogD (pH = 7.4): 0.8967636
• Log P: 0.89676565
• Molar Refractivity: 79.7221 cm^3
• Polarizability: 26.409988 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%