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

• ChemBase ID: 728517
• Molecular Formular: C29H33N5O3
• Molecular Mass: 499.60402
• Monoisotopic Mass: 499.25833994
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(Cc1cnccc1)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2c(n1CC(C)C)ncc(c2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C29H33N5O3/c1-19(2)18-34-27(29(36)37-4)26(33-25(35)14-21-9-6-5-7-10-21)24-15-23(17-31-28(24)34)32-20(3)13-22-11-8-12-30-16-22/h5-12,15-17,19-20,32H,13-14,18H2,1-4H3,(H,33,35)
• InChIKey: UPLDSXLCWGKKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-5-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.756956
• LogD (pH = 7.4): 5.015209
• Log P: 5.02012
• Molar Refractivity: 146.8921 cm^3
• Polarizability: 55.445343 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.48
• LOG S: -7.71
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9