methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 415055
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCC(C)(C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NCC(C)(C)C
• InChI: InChI=1S/C22H34N4O4/c1-14(2)8-9-26-19(21(28)30-7)18(25-17(27)12-29-6)16-10-15(11-23-20(16)26)24-13-22(3,4)5/h10-11,14,24H,8-9,12-13H2,1-7H3,(H,25,27)
• InChIKey: QFLMFNNVFCYFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.776889
• LogD (pH = 7.4): 3.7882116
• Log P: 3.7885406
• Molar Refractivity: 119.8144 cm^3
• Polarizability: 45.301693 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.08
• LOG S: -6.05
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8