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1-(2-ethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

ChemBase ID: 341600
Molecular Formular: C21H28N4O
Molecular Mass: 352.47322
Monoisotopic Mass: 352.22631154
SMILES and InChIs

SMILES:
C(=O)(N1CCN(CCC1)CCCc1ccccc1)c1cnc(nc1)CC
Canonical SMILES:
CCc1ncc(cn1)C(=O)N1CCCN(CC1)CCCc1ccccc1
InChI:
InChI=1S/C21H28N4O/c1-2-20-22-16-19(17-23-20)21(26)25-13-7-12-24(14-15-25)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3
InChIKey:
RUXPUXXUZJCIGD-UHFFFAOYSA-N

Cite this record

CBID:341600 http://www.chembase.cn/molecule-341600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
IUPAC Traditional name
1-(2-ethylpyrimidine-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
Synonyms
1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14042424 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.077195585  LogD (pH = 7.4) 1.8688086 
Log P 2.773316  Molar Refractivity 105.7295 cm3
Polarizability 40.03257 Å3 Polar Surface Area 49.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -3.51 
Polar Surface Area 49.33 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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