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N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

ChemBase ID: 460265
Molecular Formular: C21H28N4O
Molecular Mass: 352.47322
Monoisotopic Mass: 352.22631154
SMILES and InChIs

SMILES:
c12c(ncnc2COc2c(C1)cccc2)N(CCN(C1CCCC1)C)C
Canonical SMILES:
CN(C1CCCC1)CCN(c1ncnc2c1Cc1ccccc1OC2)C
InChI:
InChI=1S/C21H28N4O/c1-24(17-8-4-5-9-17)11-12-25(2)21-18-13-16-7-3-6-10-20(16)26-14-19(18)22-15-23-21/h3,6-7,10,15,17H,4-5,8-9,11-14H2,1-2H3
InChIKey:
GNHKBZMIRRGWOV-UHFFFAOYSA-N

Cite this record

CBID:460265 http://www.chembase.cn/molecule-460265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
IUPAC Traditional name
N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
Synonyms
N-cyclopentyl-N'-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-N,N'-dimethylethane-1,2-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32307621 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) 0.47295257  LogD (pH = 7.4) 1.6619042 
Log P 3.8924053  Molar Refractivity 106.1295 cm3
Polarizability 40.192192 Å3 Polar Surface Area 41.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.08  LOG S -4.5 
Polar Surface Area 41.49 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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