methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 483312
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1nc(ccc1)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cccc(n1)C
• InChI: InChI=1S/C28H31N5O3/c1-18(2)17-33-26(28(35)36-4)25(32-24(34)13-20-10-6-5-7-11-20)23-14-22(16-30-27(23)33)29-15-21-12-8-9-19(3)31-21/h5-12,14,16,18,29H,13,15,17H2,1-4H3,(H,32,34)
• InChIKey: FVMZESILMUPHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-5-{[(6-methylpyridin-2-yl)methyl]amino}-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-5-{[(6-methyl-2-pyridinyl)methyl]amino}-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4548216
• LogD (pH = 7.4): 4.526684
• Log P: 4.5277257
• Molar Refractivity: 141.7876 cm^3
• Polarizability: 53.60137 Å^3
• Polar Surface Area: 98.14 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: 5.03
• LOG S: -8.1
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8