methyl 5-{[(2-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 322754
• Molecular Formular: C23H25ClN4O4
• Molecular Mass: 456.922
• Monoisotopic Mass: 456.15643298
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(Cl)cccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O4/c1-3-28-20(23(30)31-2)19(27-22(29)15-8-9-32-13-15)17-10-16(12-26-21(17)28)25-11-14-6-4-5-7-18(14)24/h4-7,10,12,15,25H,3,8-9,11,13H2,1-2H3,(H,27,29)
• InChIKey: DEDKABMIRZCVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-chlorobenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5387537
• LogD (pH = 7.4): 3.5469453
• Log P: 3.5471103
• Molar Refractivity: 124.9582 cm^3
• Polarizability: 46.85079 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.22
• LOG S: -6.43
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6