methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 555440
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCCC(C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccco2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C26H28N4O4/c1-17(2)11-12-27-19-14-21-22(29-25(31)18-8-5-4-6-9-18)23(26(32)33-3)30(24(21)28-15-19)16-20-10-7-13-34-20/h4-10,13-15,17,27H,11-12,16H2,1-3H3,(H,29,31)
• InChIKey: UGYJUGVUSCHTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(3-methylbutyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-1-(2-furylmethyl)-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.968499
• LogD (pH = 7.4): 4.979115
• Log P: 4.9792523
• Molar Refractivity: 132.8927 cm^3
• Polarizability: 49.582355 Å^3
• Polar Surface Area: 98.39 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: 6.0
• LOG S: -7.54
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8