methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 460490
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCCC)CC(C)C)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC
• InChI: InChI=1S/C24H30N4O3/c1-5-11-25-18-13-19-21(27-20(29)12-17-9-7-6-8-10-17)22(24(30)31-4)28(15-16(2)3)23(19)26-14-18/h6-10,13-14,16,25H,5,11-12,15H2,1-4H3,(H,27,29)
• InChIKey: XMRAKEZEVMKFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-3-[(phenylacetyl)amino]-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.67489
• LogD (pH = 7.4): 4.6871977
• Log P: 4.687413
• Molar Refractivity: 124.5352 cm^3
• Polarizability: 46.825497 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.63
• LOG S: -6.92
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6