methyl 5-(cyclobutylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 462392
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NC1CCC1
• InChI: InChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)18-11-13-34-16-18)21-14-20(28-19-8-5-9-19)15-27-24(21)30(23)12-10-17-6-3-2-4-7-17/h2-4,6-7,14-15,18-19,28H,5,8-13,16H2,1H3,(H,29,31)
• InChIKey: BKIOKNRIZZYQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclobutylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclobutylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclobutylamino)-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2471895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7748113
• LogD (pH = 7.4): 3.7848628
• Log P: 3.7850523
• Molar Refractivity: 131.972 cm^3
• Polarizability: 49.675003 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.54
• LOG S: -6.63
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8