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

• ChemBase ID: 462490
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1ccc(cc1)OCCO)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C28H32N4O6/c1-18(2)10-11-32-25(28(35)36-3)24(31-27(34)23-5-4-13-38-23)22-15-20(17-30-26(22)32)29-16-19-6-8-21(9-7-19)37-14-12-33/h4-9,13,15,17-18,29,33H,10-12,14,16H2,1-3H3,(H,31,34)
• InChIKey: SMPUOOFMFXCDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.550922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.123101
• LogD (pH = 7.4): 4.1313424
• Log P: 4.1314793
• Molar Refractivity: 145.6482 cm^3
• Polarizability: 54.58887 Å^3
• Polar Surface Area: 127.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 4.72
• LOG S: -7.23
• Polar Surface Area: 127.85 Å^2
• Rotatable Bonds: 11