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methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
341325
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Molecular Formular:
C29H32N4O6
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Molecular Mass:
532.58758
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Monoisotopic Mass:
532.23218476
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SMILES and InChIs
SMILES:
c1(n(c2c(c1NC(=O)C)cc(NCc1cc(c(cc1)OC)OC)cn2)CCc1ccc(cc1)OC)C(=O)OC
Canonical SMILES:
COc1ccc(cc1)CCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)C)NCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C29H32N4O6/c1-18(34)32-26-23-15-21(30-16-20-8-11-24(37-3)25(14-20)38-4)17-31-28(23)33(27(26)29(35)39-5)13-12-19-6-9-22(36-2)10-7-19/h6-11,14-15,17,30H,12-13,16H2,1-5H3,(H,32,34)
InChIKey:
PGHCEXHFHWNQSJ-UHFFFAOYSA-N
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Cite this record
CBID:341325 http://www.chembase.cn/molecule-341325.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 3-(acetylamino)-5-[(3,4-dimethoxybenzyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.46703
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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3.9856186
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LogD (pH = 7.4)
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3.9938912
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Log P
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3.9940338
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Molar Refractivity
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150.1663 cm3
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Polarizability
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56.54158 Å3
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Polar Surface Area
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112.94 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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H Acceptors
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8
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H Donor
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2
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Log P
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4.7
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LOG S
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-7.05
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Polar Surface Area
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112.94 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent