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2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
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ChemBase ID:
340197
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Molecular Formular:
C21H26N6O
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Molecular Mass:
378.47074
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Monoisotopic Mass:
378.21680948
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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
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Cite this record
CBID:340197 http://www.chembase.cn/molecule-340197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
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IUPAC Traditional name
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2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
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Synonyms
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2-(2-methyl-1H-benzimidazol-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
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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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12.676367
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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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-1.2585126
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LogD (pH = 7.4)
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1.1540309
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Log P
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1.4934721
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Molar Refractivity
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110.6836 cm3
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Polarizability
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42.979855 Å3
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Polar Surface Area
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77.15 Å2
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Rotatable Bonds
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5
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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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0.38
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LOG S
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-2.28
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Polar Surface Area
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77.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent