1,3,6-trimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 686447
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c12c(c(nn1C)C)c(C(=O)NCCS(=O)(=O)N1CCCC1)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCCS(=O)(=O)N2CCCC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H23N5O3S/c1-11-10-13(14-12(2)19-20(3)15(14)18-11)16(22)17-6-9-25(23,24)21-7-4-5-8-21/h10H,4-9H2,1-3H3,(H,17,22)
• InChIKey: CIDQVMTYVXBJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 1,3,6-trimethyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: 1,3,6-trimethyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79473376
• LogD (pH = 7.4): -0.7946072
• Log P: -0.79460555
• Molar Refractivity: 105.799 cm^3
• Polarizability: 36.90334 Å^3
• Polar Surface Area: 97.19 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: 0.72
• LOG S: -2.48
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4