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1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane

ChemBase ID: 510056
Molecular Formular: C20H24N6
Molecular Mass: 348.44476
Monoisotopic Mass: 348.2062448
SMILES and InChIs

SMILES:
c1(c2nc(N3CCN(c4ccccc4)CCC3)ncc2C)cn(nc1)C
Canonical SMILES:
Cn1ncc(c1)c1nc(ncc1C)N1CCCN(CC1)c1ccccc1
InChI:
InChI=1S/C20H24N6/c1-16-13-21-20(23-19(16)17-14-22-24(2)15-17)26-10-6-9-25(11-12-26)18-7-4-3-5-8-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3
InChIKey:
SVOFBYPMAPBPJS-UHFFFAOYSA-N

Cite this record

CBID:510056 http://www.chembase.cn/molecule-510056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane
IUPAC Traditional name
1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane
Synonyms
1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40463851 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) 3.5648725  LogD (pH = 7.4) 3.6085365 
Log P 3.609122  Molar Refractivity 117.2197 cm3
Polarizability 40.200157 Å3 Polar Surface Area 50.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -4.39 
Polar Surface Area 50.08 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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