methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 331273
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC(O)(C)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C27H36N4O4/c1-17(2)16-31-24(26(33)35-6)23(30-22(32)12-19-10-8-7-9-11-19)21-13-20(15-28-25(21)31)29-18(3)14-27(4,5)34/h7-11,13,15,17-18,29,34H,12,14,16H2,1-6H3,(H,30,32)
• InChIKey: SGJWTMNPQZWIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.281365
• LogD (pH = 7.4): 4.2914805
• Log P: 4.2916675
• Molar Refractivity: 139.8961 cm^3
• Polarizability: 52.97064 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 5.2
• LOG S: -7.3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9