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1-(cyclopropylmethyl)-4-(5-methylpyrazine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane

ChemBase ID: 341059
Molecular Formular: C18H28N4O
Molecular Mass: 316.44112
Monoisotopic Mass: 316.22631154
SMILES and InChIs

SMILES:
N1(C(=O)c2ncc(nc2)C)CC(N(CC2CC2)CCC1)C(C)C
Canonical SMILES:
CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc(cn1)C)C
InChI:
InChI=1S/C18H28N4O/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)18(23)16-10-19-14(3)9-20-16/h9-10,13,15,17H,4-8,11-12H2,1-3H3
InChIKey:
FABOWAUJQITPBP-UHFFFAOYSA-N

Cite this record

CBID:341059 http://www.chembase.cn/molecule-341059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclopropylmethyl)-4-(5-methylpyrazine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane
IUPAC Traditional name
1-(cyclopropylmethyl)-2-isopropyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane
Synonyms
1-(cyclopropylmethyl)-2-isopropyl-4-[(5-methylpyrazin-2-yl)carbonyl]-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13968055 external link Add to cart
Data Source Data ID Price
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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) -1.9593829  LogD (pH = 7.4) -0.4937692 
Log P 1.3448408  Molar Refractivity 91.1074 cm3
Polarizability 35.308273 Å3 Polar Surface Area 49.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -3.12 
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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