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1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine

ChemBase ID: 322344
Molecular Formular: C18H22N4O
Molecular Mass: 310.39348
Monoisotopic Mass: 310.17936134
SMILES and InChIs

SMILES:
c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)N
Canonical SMILES:
NC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
InChI:
InChI=1S/C18H22N4O/c1-12-20-16-11-23-17-5-3-2-4-13(17)10-15(16)18(21-12)22-8-6-14(19)7-9-22/h2-5,14H,6-11,19H2,1H3
InChIKey:
UAERNJCHKCBYMC-UHFFFAOYSA-N

Cite this record

CBID:322344 http://www.chembase.cn/molecule-322344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine
IUPAC Traditional name
1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine
Synonyms
1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11276661 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) -0.8372717  LogD (pH = 7.4) -0.11415355 
Log P 2.415616  Molar Refractivity 91.7034 cm3
Polarizability 34.585358 Å3 Polar Surface Area 64.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.91 
Polar Surface Area 64.27 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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