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

• ChemBase ID: 447930
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(OCCO)ccc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CC)C(=O)OC
• InChI: InChI=1S/C25H30N4O6/c1-3-29-22(25(32)33-2)21(28-24(31)17-7-9-34-15-17)20-12-18(14-27-23(20)29)26-13-16-5-4-6-19(11-16)35-10-8-30/h4-6,11-12,14,17,26,30H,3,7-10,13,15H2,1-2H3,(H,28,31)
• InChIKey: JIJKFJKMQLTWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247575
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.0867813
• LogD (pH = 7.4): 2.0951254
• Log P: 2.0952926
• Molar Refractivity: 132.9089 cm^3
• Polarizability: 49.966736 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 2.56
• LOG S: -5.71
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 9