1,3,6-trimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 751748
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12c(c(nn1C)C)c(C(=O)NCc1c(nns1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCc2snnc2C(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H20N6OS/c1-8(2)14-12(24-21-19-14)7-17-16(23)11-6-9(3)18-15-13(11)10(4)20-22(15)5/h6,8H,7H2,1-5H3,(H,17,23)
• InChIKey: LISAAJDOYKSAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7272437
• LogD (pH = 7.4): 1.7273709
• Log P: 1.7273725
• Molar Refractivity: 104.7305 cm^3
• Polarizability: 35.054825 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.72
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4