N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 479327
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(c(nn1C)C)c(C(=O)NCCCN1c3c(CC1)cccc3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCCCN2CCc3c2cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H25N5O/c1-14-13-17(19-15(2)24-25(3)20(19)23-14)21(27)22-10-6-11-26-12-9-16-7-4-5-8-18(16)26/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,22,27)
• InChIKey: ZDHMRGUAMMUQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8586222
• LogD (pH = 7.4): 1.9156653
• Log P: 1.9164431
• Molar Refractivity: 118.9355 cm^3
• Polarizability: 40.343422 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.11
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5