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

• ChemBase ID: 453792
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-33-15-14-30-24(26(32)34-2)23(29-22(31)13-12-18-8-4-3-5-9-18)21-16-20(17-27-25(21)30)28-19-10-6-7-11-19/h3-5,8-9,16-17,19,28H,6-7,10-15H2,1-2H3,(H,29,31)
• InChIKey: BRKMBHPIXFEPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.306238
• LogD (pH = 7.4): 4.3159056
• Log P: 4.316075
• Molar Refractivity: 133.5761 cm^3
• Polarizability: 50.476555 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.94
• LOG S: -7.36
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9