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6-amino-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
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ChemBase ID:
470134
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Molecular Formular:
C15H14ClN5O
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Molecular Mass:
315.75756
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Monoisotopic Mass:
315.08868777
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)c1cnc(cc1)N
Canonical SMILES:
Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1ccc(nc1)N
InChI:
InChI=1S/C15H14ClN5O/c16-10-2-3-11-12(7-10)21-14(20-11)5-6-18-15(22)9-1-4-13(17)19-8-9/h1-4,7-8H,5-6H2,(H2,17,19)(H,18,22)(H,20,21)
InChIKey:
DBFWNOWXBLDCIP-UHFFFAOYSA-N
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Cite this record
CBID:470134 http://www.chembase.cn/molecule-470134.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-amino-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
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IUPAC Traditional name
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6-amino-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-3-carboxamide
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Synonyms
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6-amino-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]nicotinamide
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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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11.704091
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.179165
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LogD (pH = 7.4)
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1.5150062
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Log P
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1.5203764
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Molar Refractivity
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85.2444 cm3
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Polarizability
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32.867344 Å3
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Polar Surface Area
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96.69 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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3
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H Donor
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3
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Log P
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2.37
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LOG S
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-3.53
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Polar Surface Area
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96.69 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