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4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

ChemBase ID: 460224
Molecular Formular: C24H36N4OS
Molecular Mass: 428.63384
Monoisotopic Mass: 428.26098279
SMILES and InChIs

SMILES:
c1(oc(cc1)C)C(CCN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1)C
Canonical SMILES:
Cc1ccc(o1)C(CCN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)C
InChI:
InChI=1S/C24H36N4OS/c1-19(23-8-7-20(2)29-23)10-15-28-14-5-6-21(18-28)22-9-11-25-24(26-22)30-17-16-27-12-3-4-13-27/h7-9,11,19,21H,3-6,10,12-18H2,1-2H3
InChIKey:
RANPGKXHOBRJQM-UHFFFAOYSA-N

Cite this record

CBID:460224 http://www.chembase.cn/molecule-460224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
IUPAC Traditional name
4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
Synonyms
4-{1-[3-(5-methyl-2-furyl)butyl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.439613  LogD (pH = 7.4) 2.0782008 
Log P 4.221975  Molar Refractivity 127.4891 cm3
Polarizability 48.907154 Å3 Polar Surface Area 45.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.86  LOG S -5.38 
Polar Surface Area 45.4 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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