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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

ChemBase ID: 323447
Molecular Formular: C21H35N5OS
Molecular Mass: 405.6005
Monoisotopic Mass: 405.25623177
SMILES and InChIs

SMILES:
c1(ncc(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)cn1)SC
Canonical SMILES:
CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
InChI:
InChI=1S/C21H35N5OS/c1-3-26-10-4-5-19(26)15-22-20(27)7-6-17-8-11-25(12-9-17)16-18-13-23-21(28-2)24-14-18/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,22,27)
InChIKey:
OOPFEMHRNYWOEP-UHFFFAOYSA-N

Cite this record

CBID:323447 http://www.chembase.cn/molecule-323447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
IUPAC Traditional name
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
Synonyms
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.831842  H Acceptors
H Donor LogD (pH = 5.5) -3.037451 
LogD (pH = 7.4) 0.3291811  Log P 2.2621667 
Molar Refractivity 118.2257 cm3 Polarizability 45.72237 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.44  LOG S -2.96 
Polar Surface Area 61.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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