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2-(4-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

ChemBase ID: 450060
Molecular Formular: C22H26N4OS
Molecular Mass: 394.53304
Monoisotopic Mass: 394.18273247
SMILES and InChIs

SMILES:
n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN(Cc2sccc2)C)cc1
Canonical SMILES:
CN(Cc1cccs1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCNCC1
InChI:
InChI=1S/C22H26N4OS/c1-26(15-19-3-2-12-28-19)14-16-4-6-18(7-5-16)22-24-20(13-21(27)25-22)17-8-10-23-11-9-17/h2-7,12-13,17,23H,8-11,14-15H2,1H3,(H,24,25,27)
InChIKey:
YKOCUHULFVGMCW-UHFFFAOYSA-N

Cite this record

CBID:450060 http://www.chembase.cn/molecule-450060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
2-(4-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenyl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
Synonyms
2-(4-{[methyl(2-thienylmethyl)amino]methyl}phenyl)-6-piperidin-4-ylpyrimidin-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)
H Donor LogD (pH = 5.5) -3.1261182 
LogD (pH = 7.4) -0.51316375  Log P 1.9931775 
Molar Refractivity 116.1103 cm3 Polarizability 43.942738 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.107648 
H Acceptors
H Donor Log P 2.26 
LOG S -4.0  Polar Surface Area 61.02 Å2
Rotatable Bonds H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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