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

• ChemBase ID: 314541
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)CCc2ccccc2)c2c(n1C)ncc(c2)NC(C(O)(C)C)C
• InChI: InChI=1S/C24H30N4O4/c1-15(24(2,3)31)26-17-13-18-20(21(23(30)32-5)28(4)22(18)25-14-17)27-19(29)12-11-16-9-7-6-8-10-16/h6-10,13-15,26,31H,11-12H2,1-5H3,(H,27,29)
• InChIKey: UDPNMAKNXQPPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.378815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4242647
• LogD (pH = 7.4): 3.4318318
• Log P: 3.4319732
• Molar Refractivity: 125.8875 cm^3
• Polarizability: 47.450703 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.93
• LOG S: -6.95
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 8