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

• ChemBase ID: 489912
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC(c1ccccc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCC(c1ccccc1)C
• InChI: InChI=1S/C28H31N5O3/c1-18(2)17-33-25(28(35)36-4)24(32-27(34)21-11-8-12-29-15-21)23-13-22(16-31-26(23)33)30-14-19(3)20-9-6-5-7-10-20/h5-13,15-16,18-19,30H,14,17H2,1-4H3,(H,32,34)
• InChIKey: HTQBGVSMPFMXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9731345
• LogD (pH = 7.4): 4.9881573
• Log P: 4.9883523
• Molar Refractivity: 142.8935 cm^3
• Polarizability: 53.58191 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: 5.74
• LOG S: -7.54
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8