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

• ChemBase ID: 550080
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N4O6/c1-5-29-21(25(31)34-4)20(28-24(30)16-9-10-35-14-16)18-11-17(13-27-23(18)29)26-12-15-7-6-8-19(32-2)22(15)33-3/h6-8,11,13,16,26H,5,9-10,12,14H2,1-4H3,(H,28,30)
• InChIKey: FGYZYLSSWLUYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,3-dimethoxybenzyl)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: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6195002
• LogD (pH = 7.4): 2.62756
• Log P: 2.6277232
• Molar Refractivity: 133.0798 cm^3
• Polarizability: 50.023273 Å^3
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.17
• LOG S: -5.58
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 6