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2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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ChemBase ID:
370080
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Molecular Formular:
C20H21N5O2
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Molecular Mass:
363.41304
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Monoisotopic Mass:
363.16952494
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SMILES and InChIs
SMILES:
c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1nc(cc(n1)C)C
Canonical SMILES:
COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1nc(C)cc(n1)C
InChI:
InChI=1S/C20H21N5O2/c1-11-8-12(2)23-18(22-11)19-24-15-9-13(10-21-20(26)17(15)25-19)14-6-4-5-7-16(14)27-3/h4-8,13H,9-10H2,1-3H3,(H,21,26)(H,24,25)
InChIKey:
KYNVKGROEBANNX-UHFFFAOYSA-N
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Cite this record
CBID:370080 http://www.chembase.cn/molecule-370080.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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IUPAC Traditional name
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2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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Synonyms
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2-(4,6-dimethylpyrimidin-2-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one
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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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7.2373548
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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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1.9553684
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LogD (pH = 7.4)
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1.6531796
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Log P
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1.962131
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Molar Refractivity
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122.8116 cm3
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Polarizability
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38.171238 Å3
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Polar Surface Area
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92.79 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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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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Log P
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1.85
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LOG S
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-4.72
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Polar Surface Area
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92.79 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent