methyl 5-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 403851
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(c(cc1)OC)C)OC)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H26N4O5/c1-12-17(29-4)8-7-14(20(12)30-5)10-23-15-9-16-18(25-13(2)27)19(22(28)31-6)26(3)21(16)24-11-15/h7-9,11,23H,10H2,1-6H3,(H,25,27)
• InChIKey: BAFRWFGJIUOMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(2,4-dimethoxy-3-methylbenzyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470519
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6431742
• LogD (pH = 7.4): 2.6518447
• Log P: 2.651992
• Molar Refractivity: 119.3767 cm^3
• Polarizability: 44.445457 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.54
• LOG S: -6.02
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 5