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

• ChemBase ID: 395148
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCC(C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C25H32N4O3/c1-16(2)13-26-19-12-20-22(28-21(30)11-18-9-7-6-8-10-18)23(25(31)32-5)29(15-17(3)4)24(20)27-14-19/h6-10,12,14,16-17,26H,11,13,15H2,1-5H3,(H,28,30)
• InChIKey: JXEBPZDZFKWKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0403166
• LogD (pH = 7.4): 5.0521765
• Log P: 5.0523863
• Molar Refractivity: 129.0068 cm^3
• Polarizability: 48.66758 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.03
• LOG S: -7.3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7