methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 354271
• Molecular Formular: C32H36N4O4
• Molecular Mass: 540.65264
• Monoisotopic Mass: 540.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(ccc(c1)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C32H36N4O4/c1-21-11-12-22(2)25(16-21)18-33-26-17-27-28(35-31(37)24-13-15-40-20-24)29(32(38)39-3)36(30(27)34-19-26)14-7-10-23-8-5-4-6-9-23/h4-6,8-9,11-12,16-17,19,24,33H,7,10,13-15,18,20H2,1-3H3,(H,35,37)
• InChIKey: JDQPHJJYFIEGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2,5-dimethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2,5-dimethylbenzyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.062363
• LogD (pH = 7.4): 6.070637
• Log P: 6.0708036
• Molar Refractivity: 159.4558 cm^3
• Polarizability: 59.83604 Å^3
• Polar Surface Area: 94.48 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: 6.41
• LOG S: -8.89
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10