methyl 3-acetamido-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 340412
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCc1ccc(cc1)OC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C27H36N4O4/c1-17(2)13-14-31-25(27(33)35-6)24(30-19(4)32)23-15-21(16-28-26(23)31)29-18(3)7-8-20-9-11-22(34-5)12-10-20/h9-12,15-18,29H,7-8,13-14H2,1-6H3,(H,30,32)
• InChIKey: FIUAEGLUTADDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.046262
• LogD (pH = 7.4): 5.0567927
• Log P: 5.056965
• Molar Refractivity: 140.0693 cm^3
• Polarizability: 52.95152 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.27
• LOG S: -7.63
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9