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4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

ChemBase ID: 340238
Molecular Formular: C25H34N4OS
Molecular Mass: 438.62866
Monoisotopic Mass: 438.24533273
SMILES and InChIs

SMILES:
n1c(nccc1C1CN(C/C=C/c2ccc(cc2)OC)CCC1)SCCN1CCCC1
Canonical SMILES:
COc1ccc(cc1)/C=C/CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
InChI:
InChI=1S/C25H34N4OS/c1-30-23-10-8-21(9-11-23)6-4-16-29-17-5-7-22(20-29)24-12-13-26-25(27-24)31-19-18-28-14-2-3-15-28/h4,6,8-13,22H,2-3,5,7,14-20H2,1H3/b6-4+
InChIKey:
ZKFHCRQVMVPCFG-GQCTYLIASA-N

Cite this record

CBID:340238 http://www.chembase.cn/molecule-340238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
IUPAC Traditional name
4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
Synonyms
4-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13844396 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) -0.4993207  LogD (pH = 7.4) 2.9592526 
Log P 4.472116  Molar Refractivity 132.7487 cm3
Polarizability 50.879314 Å3 Polar Surface Area 41.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.6  LOG S -4.78 
Polar Surface Area 41.49 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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