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

• ChemBase ID: 477338
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(ccc1)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-6-5-7-14(8-12)10-21-15-9-16-17(23-13(2)25)18(20(26)27-4)24(3)19(16)22-11-15/h5-9,11,21H,10H2,1-4H3,(H,23,25)
• InChIKey: AWEPXLKGQGBGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.958208
• LogD (pH = 7.4): 2.967183
• Log P: 2.9673345
• Molar Refractivity: 106.4503 cm^3
• Polarizability: 39.383667 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.53
• LOG S: -6.14
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5