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methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
340254
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Molecular Formular:
C29H32N4O5
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Molecular Mass:
516.58818
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Monoisotopic Mass:
516.23727014
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SMILES and InChIs
SMILES:
c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)OC)NC(=O)CCc1ccccc1)C(=O)OC
Canonical SMILES:
COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)OC)NC(=O)CCc1ccccc1
InChI:
InChI=1S/C29H32N4O5/c1-36-16-15-33-27(29(35)38-3)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(37-2)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34)
InChIKey:
DQOOHBYDMTXWNT-UHFFFAOYSA-N
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Cite this record
CBID:340254 http://www.chembase.cn/molecule-340254.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 1-(2-methoxyethyl)-5-{[(4-methoxyphenyl)methyl]amino}-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-[(4-methoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-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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11.374089
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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4.5200934
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LogD (pH = 7.4)
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4.5280285
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Log P
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4.528175
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Molar Refractivity
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148.2387 cm3
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Polarizability
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55.947193 Å3
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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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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Log P
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4.83
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LOG S
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-7.64
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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10
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent