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

• ChemBase ID: 390248
• Molecular Formular: C24H30N4O5
• Molecular Mass: 454.5188
• Monoisotopic Mass: 454.22162008
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCC(O)CO)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)O
• InChI: InChI=1S/C24H30N4O5/c1-15(2)13-28-22(24(32)33-3)21(27-20(31)9-16-7-5-4-6-8-16)19-10-17(11-26-23(19)28)25-12-18(30)14-29/h4-8,10-11,15,18,25,29-30H,9,12-14H2,1-3H3,(H,27,31)
• InChIKey: BXKHZSMBXCPQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271005
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.4793055
• LogD (pH = 7.4): 2.4874845
• Log P: 2.487646
• Molar Refractivity: 127.5174 cm^3
• Polarizability: 48.08373 Å^3
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 3.52
• LOG S: -5.47
• Polar Surface Area: 125.71 Å^2
• Rotatable Bonds: 9