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1-(5,6-dimethylpyrimidin-4-yl)-4-(morpholine-4-sulfonyl)-1,4-diazepane

ChemBase ID: 341455
Molecular Formular: C15H25N5O3S
Molecular Mass: 355.4557
Monoisotopic Mass: 355.16781069
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCN(c2c(c(ncn2)C)C)CCC1)N1CCOCC1
Canonical SMILES:
Cc1ncnc(c1C)N1CCCN(CC1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C15H25N5O3S/c1-13-14(2)16-12-17-15(13)18-4-3-5-19(7-6-18)24(21,22)20-8-10-23-11-9-20/h12H,3-11H2,1-2H3
InChIKey:
QLPHQJVBULTTMD-UHFFFAOYSA-N

Cite this record

CBID:341455 http://www.chembase.cn/molecule-341455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5,6-dimethylpyrimidin-4-yl)-4-(morpholine-4-sulfonyl)-1,4-diazepane
IUPAC Traditional name
1-(5,6-dimethylpyrimidin-4-yl)-4-(morpholine-4-sulfonyl)-1,4-diazepane
Synonyms
1-(5,6-dimethylpyrimidin-4-yl)-4-(morpholin-4-ylsulfonyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14021838 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) -0.6689409  LogD (pH = 7.4) -0.21185319 
Log P -0.20116185  Molar Refractivity 93.5274 cm3
Polarizability 35.920807 Å3 Polar Surface Area 78.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.39  LOG S -2.16 
Polar Surface Area 78.87 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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