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

• ChemBase ID: 823285
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-14-13-29-23(25(31)33-2)22(28-21(30)12-11-17-7-4-3-5-8-17)20-15-19(16-26-24(20)29)27-18-9-6-10-18/h3-5,7-8,15-16,18,27H,6,9-14H2,1-2H3,(H,28,30)
• InChIKey: YTDCSXVDCYMJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclobutylamino)-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclobutylamino)-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclobutylamino)-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): 3.8616698
• LogD (pH = 7.4): 3.871337
• Log P: 3.8715062
• Molar Refractivity: 128.9751 cm^3
• Polarizability: 48.636635 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: 4.38
• LOG S: -7.0
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9