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methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
420200
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Molecular Formular:
C24H30N4O5
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Molecular Mass:
454.5188
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Monoisotopic Mass:
454.22162008
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SMILES and InChIs
SMILES:
c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CO)C)NC(=O)COC)C(=O)OC
Canonical SMILES:
COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CO)C)CCCc1ccccc1
InChI:
InChI=1S/C24H30N4O5/c1-16(14-29)26-18-12-19-21(27-20(30)15-32-2)22(24(31)33-3)28(23(19)25-13-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,26,29H,7,10-11,14-15H2,1-3H3,(H,27,30)
InChIKey:
LXIPENQVXNMARV-UHFFFAOYSA-N
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Cite this record
CBID:420200 http://www.chembase.cn/molecule-420200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-[(2-hydroxy-1-methylethyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-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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10.759849
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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2.7318134
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LogD (pH = 7.4)
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2.7392166
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Log P
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2.7394946
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Molar Refractivity
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127.9296 cm3
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Polarizability
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48.08183 Å3
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Polar Surface Area
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114.71 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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true
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H Acceptors
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7
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H Donor
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3
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Log P
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3.26
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LOG S
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-5.72
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Polar Surface Area
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114.71 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