methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 448523
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)COc1ccccc1)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O5/c1-14(9-10-27)24-15-11-17-19(20(22(29)30-3)26(2)21(17)23-12-15)25-18(28)13-31-16-7-5-4-6-8-16/h4-8,11-12,14,24,27H,9-10,13H2,1-3H3,(H,25,28)
• InChIKey: SZDFAIRBTBUSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-methyl-3-(2-phenoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-1-methyl-3-[(phenoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.746928
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0215962
• LogD (pH = 7.4): 2.0324478
• Log P: 2.0327764
• Molar Refractivity: 118.3351 cm^3
• Polarizability: 44.468063 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.01
• LOG S: -5.49
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9