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

• ChemBase ID: 490444
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(C)ccc3C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C22H26N4O4/c1-13-6-7-14(2)15(8-13)10-23-16-9-17-19(25-18(27)12-29-4)20(22(28)30-5)26(3)21(17)24-11-16/h6-9,11,23H,10,12H2,1-5H3,(H,25,27)
• InChIKey: NSNSMHGCGLPHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,5-dimethylbenzyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2975824
• LogD (pH = 7.4): 3.30634
• Log P: 3.3066344
• Molar Refractivity: 117.9449 cm^3
• Polarizability: 43.689137 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.63
• LOG S: -6.2
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6