methyl 5-{[(2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 340677
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(C)cccc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccccc1C
• InChI: InChI=1S/C27H29N5O3/c1-17(2)16-32-24(27(34)35-4)23(31-26(33)20-10-7-11-28-13-20)22-12-21(15-30-25(22)32)29-14-19-9-6-5-8-18(19)3/h5-13,15,17,29H,14,16H2,1-4H3,(H,31,33)
• InChIKey: OMXJIMIZRQLKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-5-[(2-methylbenzyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.835867
• LogD (pH = 7.4): 4.8479824
• Log P: 4.84814
• Molar Refractivity: 138.7081 cm^3
• Polarizability: 51.73784 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.14
• LOG S: -7.29
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7