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

• ChemBase ID: 849522
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC(C)(C)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(C)(C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O4/c1-14(2)10-17(27)25-18-16-11-15(24-13-22(3,4)5)12-23-20(16)26(8-9-29-6)19(18)21(28)30-7/h11-12,14,24H,8-10,13H2,1-7H3,(H,25,27)
• InChIKey: IJCZZJDFVIGBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7257352
• LogD (pH = 7.4): 3.736706
• Log P: 3.7368922
• Molar Refractivity: 119.7588 cm^3
• Polarizability: 45.301674 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: 4.68
• LOG S: -6.17
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8