methyl 1-(2-methylpropyl)-5-[(pentan-3-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 842742
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC)CC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)CC
• InChI: InChI=1S/C26H34N4O3/c1-6-19(7-2)28-20-14-21-23(29-22(31)13-18-11-9-8-10-12-18)24(26(32)33-5)30(16-17(3)4)25(21)27-15-20/h8-12,14-15,17,19,28H,6-7,13,16H2,1-5H3,(H,29,31)
• InChIKey: PBPBWECWUTXDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-5-[(pentan-3-yl)amino]-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-5-(pentan-3-ylamino)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-ethylpropyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.616182
• LogD (pH = 7.4): 5.6263237
• Log P: 5.6265106
• Molar Refractivity: 133.478 cm^3
• Polarizability: 50.50991 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.47
• LOG S: -6.95
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7