methyl 5-[(2,2-dimethylpropyl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 672166
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCC(C)(C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C27H34N4O4/c1-27(2,3)17-29-19-15-20-22(30-25(32)21-11-8-14-35-21)23(26(33)34-4)31(24(20)28-16-19)13-12-18-9-6-5-7-10-18/h5-7,9-10,15-16,21,29H,8,11-14,17H2,1-4H3,(H,30,32)
• InChIKey: NWJLKDLXHPLKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2,2-dimethylpropyl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2,2-dimethylpropyl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,2-dimethylpropyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.796942
• LogD (pH = 7.4): 4.8081517
• Log P: 4.808511
• Molar Refractivity: 138.0461 cm^3
• Polarizability: 52.24065 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.78
• LOG S: -7.28
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9