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methyl 5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
322138
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Molecular Formular:
C27H34N4O4
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Molecular Mass:
478.58326
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Monoisotopic Mass:
478.25800559
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SMILES and InChIs
SMILES:
c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)C)NC(=O)C1OCCC1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)C
InChI:
InChI=1S/C27H34N4O4/c1-18(2)16-28-20-15-21-23(30-26(32)22-12-8-14-35-22)24(27(33)34-3)31(25(21)29-17-20)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,15,17-18,22,28H,7-8,11-14,16H2,1-3H3,(H,30,32)
InChIKey:
RVWWWALZYMIVOP-UHFFFAOYSA-N
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Cite this record
CBID:322138 http://www.chembase.cn/molecule-322138.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-[(2-methylpropyl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-(isobutylamino)-1-(3-phenylpropyl)-3-[(tetrahydro-2-furanylcarbonyl)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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10.691462
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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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4.8629966
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LogD (pH = 7.4)
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4.874713
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Log P
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4.8750787
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Molar Refractivity
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138.249 cm3
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Polarizability
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52.241737 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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5.76
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LOG S
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-7.45
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Polar Surface Area
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94.48 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent