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1-(6-methoxypyrimidin-4-yl)-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane

ChemBase ID: 323301
Molecular Formular: C17H29N5O2
Molecular Mass: 335.44446
Monoisotopic Mass: 335.23212519
SMILES and InChIs

SMILES:
c1(N2CCN(CCCN3CCOCC3)CCC2)cc(ncn1)OC
Canonical SMILES:
COc1ncnc(c1)N1CCCN(CC1)CCCN1CCOCC1
InChI:
InChI=1S/C17H29N5O2/c1-23-17-14-16(18-15-19-17)22-7-3-6-20(8-9-22)4-2-5-21-10-12-24-13-11-21/h14-15H,2-13H2,1H3
InChIKey:
IRTMWSHVANTEKX-UHFFFAOYSA-N

Cite this record

CBID:323301 http://www.chembase.cn/molecule-323301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-methoxypyrimidin-4-yl)-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane
IUPAC Traditional name
1-(6-methoxypyrimidin-4-yl)-4-[3-(morpholin-4-yl)propyl]-1,4-diazepane
Synonyms
1-(6-methoxypyrimidin-4-yl)-4-(3-morpholin-4-ylpropyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -2.7109315  LogD (pH = 7.4) -0.5217514 
Log P 0.95620626  Molar Refractivity 97.1156 cm3
Polarizability 36.587185 Å3 Polar Surface Area 53.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.15  LOG S -1.62 
Polar Surface Area 53.96 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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