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5-acetyl-6-methyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
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ChemBase ID:
322659
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Molecular Formular:
C21H22N4O3
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Molecular Mass:
378.42438
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Monoisotopic Mass:
378.16919058
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SMILES and InChIs
SMILES:
c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(=O)[nH]c(c(c1)C(=O)C)C
Canonical SMILES:
Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
InChI:
InChI=1S/C21H22N4O3/c1-11-6-7-16-17(9-11)24-19(23-16)18-5-4-8-25(18)21(28)15-10-14(13(3)26)12(2)22-20(15)27/h6-7,9-10,18H,4-5,8H2,1-3H3,(H,22,27)(H,23,24)
InChIKey:
CCQKHFYPNLLCNP-UHFFFAOYSA-N
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Cite this record
CBID:322659 http://www.chembase.cn/molecule-322659.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-acetyl-6-methyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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5-acetyl-6-methyl-3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
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Synonyms
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5-acetyl-6-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone
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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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10.172348
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.2641089
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LogD (pH = 7.4)
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1.4231783
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Log P
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1.4263395
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Molar Refractivity
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106.2822 cm3
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Polarizability
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40.893566 Å3
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Polar Surface Area
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95.16 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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4
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H Donor
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2
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Log P
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0.42
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LOG S
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-2.32
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Polar Surface Area
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98.92 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