methyl 5-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 410268
• Molecular Formular: C31H36N4O5
• Molecular Mass: 544.64134
• Monoisotopic Mass: 544.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1C)OC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cc(C)c(cc1C)OC)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O5/c1-20-16-26(39-4)21(2)15-23(20)18-32-24-17-25-28(34-27(36)12-11-22-9-7-6-8-10-22)29(31(37)40-5)35(13-14-38-3)30(25)33-19-24/h6-10,15-17,19,32H,11-14,18H2,1-5H3,(H,34,36)
• InChIKey: FAZKTNONCPGQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(4-methoxy-2,5-dimethylbenzyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.5469656
• LogD (pH = 7.4): 5.5548716
• Log P: 5.5550175
• Molar Refractivity: 158.3211 cm^3
• Polarizability: 59.47575 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 5.78
• LOG S: -8.84
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 10