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2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
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ChemBase ID:
341653
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Molecular Formular:
C21H28N4O2
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Molecular Mass:
368.47262
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Monoisotopic Mass:
368.22122616
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SMILES and InChIs
SMILES:
n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CN1CCCCCC1)C2
Canonical SMILES:
COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCCCCC1
InChI:
InChI=1S/C21H28N4O2/c1-27-17-8-6-7-16(13-17)21-22-18-9-12-25(14-19(18)23-21)20(26)15-24-10-4-2-3-5-11-24/h6-8,13H,2-5,9-12,14-15H2,1H3,(H,22,23)
InChIKey:
YKODROICEPJMLU-UHFFFAOYSA-N
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Cite this record
CBID:341653 http://www.chembase.cn/molecule-341653.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
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IUPAC Traditional name
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2-(azepan-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
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Synonyms
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5-(azepan-1-ylacetyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
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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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11.679306
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.8689935
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LogD (pH = 7.4)
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1.0349134
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Log P
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1.8892592
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Molar Refractivity
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116.3388 cm3
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Polarizability
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41.45586 Å3
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.31
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LOG S
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-4.71
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent