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6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one

ChemBase ID: 470837
Molecular Formular: C17H24N6OS
Molecular Mass: 360.47706
Monoisotopic Mass: 360.17323042
SMILES and InChIs

SMILES:
n1c(N2CCC(CC2)NCCc2[nH]c(=O)cc(n2)C)ccnc1SC
Canonical SMILES:
CSc1nccc(n1)N1CCC(CC1)NCCc1nc(C)cc(=O)[nH]1
InChI:
InChI=1S/C17H24N6OS/c1-12-11-16(24)21-14(20-12)3-7-18-13-5-9-23(10-6-13)15-4-8-19-17(22-15)25-2/h4,8,11,13,18H,3,5-7,9-10H2,1-2H3,(H,20,21,24)
InChIKey:
UKDZOMSQAGFFEO-UHFFFAOYSA-N

Cite this record

CBID:470837 http://www.chembase.cn/molecule-470837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3H-pyrimidin-4-one
Synonyms
6-methyl-2-[2-({1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]pyrimidin-4(3H)-one

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)
Acid pKa 9.050062  H Acceptors
H Donor LogD (pH = 5.5) -2.1614451 
LogD (pH = 7.4) -0.8343486  Log P 0.46379897 
Molar Refractivity 103.6348 cm3 Polarizability 38.463158 Å3
Polar Surface Area 82.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.11  LOG S -2.78 
Polar Surface Area 86.8 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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