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(3S)-N,N-dimethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-3-amine

ChemBase ID: 340524
Molecular Formular: C19H26N4O
Molecular Mass: 326.43594
Monoisotopic Mass: 326.21066147
SMILES and InChIs

SMILES:
c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H](N(C)C)CCCC1
Canonical SMILES:
CN([C@H]1CCCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1)C
InChI:
InChI=1S/C19H26N4O/c1-14-17(21-18(20-14)15-9-5-4-6-10-15)19(24)23-12-8-7-11-16(13-23)22(2)3/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKey:
VKOROYRUDQRVLL-INIZCTEOSA-N

Cite this record

CBID:340524 http://www.chembase.cn/molecule-340524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-N,N-dimethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-3-amine
IUPAC Traditional name
(3S)-N,N-dimethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-3-amine
Synonyms
(3S)-N,N-dimethyl-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]azepan-3-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.581958  H Acceptors
H Donor LogD (pH = 5.5) -0.5148571 
LogD (pH = 7.4) 1.0848913  Log P 2.5608912 
Molar Refractivity 107.5952 cm3 Polarizability 37.550137 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.28  LOG S -3.53 
Polar Surface Area 52.23 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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