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2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

ChemBase ID: 340197
Molecular Formular: C21H26N6O
Molecular Mass: 378.47074
Monoisotopic Mass: 378.21680948
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(CC(=O)NCc1c(N3CCN(CC3)C)nccc1)cc2)C
Canonical SMILES:
CN1CCN(CC1)c1ncccc1CNC(=O)Cc1ccc2c(c1)nc([nH]2)C
InChI:
InChI=1S/C21H26N6O/c1-15-24-18-6-5-16(12-19(18)25-15)13-20(28)23-14-17-4-3-7-22-21(17)27-10-8-26(2)9-11-27/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,28)(H,24,25)
InChIKey:
AOZPDWGPEHGXHE-UHFFFAOYSA-N

Cite this record

CBID:340197 http://www.chembase.cn/molecule-340197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
IUPAC Traditional name
2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
Synonyms
2-(2-methyl-1H-benzimidazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.676367  H Acceptors
H Donor LogD (pH = 5.5) -1.2585126 
LogD (pH = 7.4) 1.1540309  Log P 1.4934721 
Molar Refractivity 110.6836 cm3 Polarizability 42.979855 Å3
Polar Surface Area 77.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.38  LOG S -2.28 
Polar Surface Area 77.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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