methyl 1-ethyl-5-{[(4-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 374921
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O4/c1-4-28-21(24(30)31-3)20(27-23(29)17-9-10-32-14-17)19-11-18(13-26-22(19)28)25-12-16-7-5-15(2)6-8-16/h5-8,11,13,17,25H,4,9-10,12,14H2,1-3H3,(H,27,29)
• InChIKey: JHCGVQCAMAOTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-5-{[(4-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-ethyl-5-{[(4-methylphenyl)methyl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-ethyl-5-[(4-methylbenzyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4479656
• LogD (pH = 7.4): 3.45632
• Log P: 3.4564872
• Molar Refractivity: 125.1946 cm^3
• Polarizability: 46.71873 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.01
• LOG S: -6.37
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6