methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 392663
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(C(O)(C)C)C
• InChI: InChI=1S/C18H26N4O5/c1-10(18(2,3)25)20-11-7-12-14(21-13(23)9-26-5)15(17(24)27-6)22(4)16(12)19-8-11/h7-8,10,20,25H,9H2,1-6H3,(H,21,23)
• InChIKey: GXJRXZAERZAGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762402
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.97126645
• LogD (pH = 7.4): 0.9786665
• Log P: 0.9789432
• Molar Refractivity: 103.018 cm^3
• Polarizability: 38.60542 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.49
• LOG S: -4.6
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 6