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methyl 3-benzamido-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 322748
Molecular Formular: C26H32N4O4
Molecular Mass: 464.55668
Monoisotopic Mass: 464.24235552
SMILES and InChIs

SMILES:
c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCC(C)C)NC(=O)c1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCCC(C)C
InChI:
InChI=1S/C26H32N4O4/c1-17(2)11-12-27-19-14-21-22(29-25(31)18-8-5-4-6-9-18)23(26(32)33-3)30(24(21)28-15-19)16-20-10-7-13-34-20/h4-6,8-9,14-15,17,20,27H,7,10-13,16H2,1-3H3,(H,29,31)
InChIKey:
MIGIPBPWPPEARQ-UHFFFAOYSA-N

Cite this record

CBID:322748 http://www.chembase.cn/molecule-322748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-benzamido-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 3-benzamido-5-[(3-methylbutyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 3-(benzoylamino)-5-[(3-methylbutyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.082724  H Acceptors
H Donor LogD (pH = 5.5) 4.6013527 
LogD (pH = 7.4) 4.612971  Log P 4.6131215 
Molar Refractivity 134.1439 cm3 Polarizability 50.45254 Å3
Polar Surface Area 94.48 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.3  LOG S -7.44 
Polar Surface Area 94.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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