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

• ChemBase ID: 536279
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-32-16-21(30)28-22-20-14-19(27-18-11-6-12-18)15-26-24(20)29(23(22)25(31)33-2)13-7-10-17-8-4-3-5-9-17/h3-5,8-9,14-15,18,27H,6-7,10-13,16H2,1-2H3,(H,28,30)
• InChIKey: HRTRKJPSIUCLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclobutylamino)-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclobutylamino)-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9128814
• LogD (pH = 7.4): 3.9228435
• Log P: 3.9231548
• Molar Refractivity: 129.0307 cm^3
• Polarizability: 48.5617 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: 4.62
• LOG S: -6.8
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9