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methyl 5-{[(3,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
398925
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Molecular Formular:
C26H34N4O4
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Molecular Mass:
466.57256
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Monoisotopic Mass:
466.25800559
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SMILES and InChIs
SMILES:
c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(cc(c1)C)C)cn2)CCC(C)C)C(=O)OC
Canonical SMILES:
COCC(=O)Nc1c2cc(NCc3cc(C)cc(c3)C)cnc2n(c1C(=O)OC)CCC(C)C
InChI:
InChI=1S/C26H34N4O4/c1-16(2)7-8-30-24(26(32)34-6)23(29-22(31)15-33-5)21-12-20(14-28-25(21)30)27-13-19-10-17(3)9-18(4)11-19/h9-12,14,16,27H,7-8,13,15H2,1-6H3,(H,29,31)
InChIKey:
DGZIASVHBRUOOU-UHFFFAOYSA-N
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Cite this record
CBID:398925 http://www.chembase.cn/molecule-398925.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-{[(3,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-{[(3,5-dimethylphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-[(3,5-dimethylbenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-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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10.759871
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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4.9091125
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LogD (pH = 7.4)
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4.917265
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Log P
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4.9175525
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Molar Refractivity
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136.3671 cm3
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Polarizability
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51.04716 Å3
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Polar Surface Area
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94.48 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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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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Log P
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5.67
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LOG S
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-7.53
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Polar Surface Area
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94.48 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