methyl 5-{[(4-ethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 374406
• Molecular Formular: C26H28N4O6
• Molecular Mass: 492.52372
• Monoisotopic Mass: 492.20088464
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)OCC)NC(=O)c1ccco1
• InChI: InChI=1S/C26H28N4O6/c1-4-35-19-9-7-17(8-10-19)15-27-18-14-20-22(29-25(31)21-6-5-12-36-21)23(26(32)34-3)30(11-13-33-2)24(20)28-16-18/h5-10,12,14,16,27H,4,11,13,15H2,1-3H3,(H,29,31)
• InChIKey: PRMZWSUOMBVLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(4-ethoxybenzyl)amino]-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5125089
• LogD (pH = 7.4): 3.520363
• Log P: 3.5204954
• Molar Refractivity: 136.7258 cm^3
• Polarizability: 50.98734 Å^3
• Polar Surface Area: 116.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.93
• LOG S: -6.62
• Polar Surface Area: 116.85 Å^2
• Rotatable Bonds: 8