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4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine

ChemBase ID: 865704
Molecular Formular: C18H28N4
Molecular Mass: 300.44172
Monoisotopic Mass: 300.23139692
SMILES and InChIs

SMILES:
c1(nc(nc(c1)C1CCNCC1)C)N1C(C=CC1)CCCC
Canonical SMILES:
CCCCC1C=CCN1c1cc(nc(n1)C)C1CCNCC1
InChI:
InChI=1S/C18H28N4/c1-3-4-6-16-7-5-12-22(16)18-13-17(20-14(2)21-18)15-8-10-19-11-9-15/h5,7,13,15-16,19H,3-4,6,8-12H2,1-2H3
InChIKey:
NVJMSQCYUFLIAA-UHFFFAOYSA-N

Cite this record

CBID:865704 http://www.chembase.cn/molecule-865704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
IUPAC Traditional name
4-(2-butyl-2,5-dihydropyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
Synonyms
4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-piperidin-4-ylpyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66722880 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) 0.29126766  LogD (pH = 7.4) 1.21623 
Log P 3.7131557  Molar Refractivity 93.6063 cm3
Polarizability 35.137196 Å3 Polar Surface Area 41.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -2.87 
Polar Surface Area 41.05 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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