methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 695280
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCCC)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCCC)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O4/c1-4-12-25-18-15-19-21(27-20(29)11-10-17-8-6-5-7-9-17)22(24(30)32-3)28(13-14-31-2)23(19)26-16-18/h5-9,15-16,25H,4,10-14H2,1-3H3,(H,27,29)
• InChIKey: YTNKKQIYEWVWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8286927
• LogD (pH = 7.4): 3.8405058
• Log P: 3.8407035
• Molar Refractivity: 126.4355 cm^3
• Polarizability: 47.522617 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.52
• LOG S: -6.72
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8