methyl 3-benzamido-5-(benzylamino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 543129
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccccc1
• InChI: InChI=1S/C28H28N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h2-7,9-12,15,17,22,29H,8,13-14,16,18H2,1H3,(H,31,33)
• InChIKey: IXFXFMOULXHXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-(benzylamino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-(benzylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-(benzylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.718705
• LogD (pH = 7.4): 4.7265754
• Log P: 4.7266765
• Molar Refractivity: 140.3343 cm^3
• Polarizability: 52.675392 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.76
• LOG S: -7.76
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8