methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 390139
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C25H32N4O4/c1-16(14-25(2,3)32)27-18-13-19-21(22(24(31)33-5)29(4)23(19)26-15-18)28-20(30)12-11-17-9-7-6-8-10-17/h6-10,13,15-16,27,32H,11-12,14H2,1-5H3,(H,28,30)
• InChIKey: ZHRZOBVUGQBZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.378976
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4807842
• LogD (pH = 7.4): 3.4917471
• Log P: 3.491933
• Molar Refractivity: 130.7529 cm^3
• Polarizability: 49.29076 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.3
• LOG S: -7.18
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9