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2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

ChemBase ID: 323224
Molecular Formular: C25H28N4O2S
Molecular Mass: 448.58042
Monoisotopic Mass: 448.19329716
SMILES and InChIs

SMILES:
N1(C(=O)Cc2cc(OC)ccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
Canonical SMILES:
COc1cccc(c1)CC(=O)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
InChI:
InChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-9-3-4-11-26-21)28-24(18)20-8-6-12-29(16-20)23(30)14-19-7-5-10-22(13-19)31-2/h3-5,7,9-11,13,15,20H,6,8,12,14,16-17H2,1-2H3
InChIKey:
DJYYLQTZTWCDNP-UHFFFAOYSA-N

Cite this record

CBID:323224 http://www.chembase.cn/molecule-323224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
IUPAC Traditional name
2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
Synonyms
4-{1-[(3-methoxyphenyl)acetyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

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 Acceptors H Donor
LogD (pH = 5.5) 3.800762  LogD (pH = 7.4) 3.8242564 
Log P 3.824565  Molar Refractivity 128.1696 cm3
Polarizability 49.39447 Å3 Polar Surface Area 68.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.46  LOG S -6.27 
Polar Surface Area 68.21 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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