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4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

ChemBase ID: 370118
Molecular Formular: C17H21N7OS
Molecular Mass: 371.45994
Monoisotopic Mass: 371.15282933
SMILES and InChIs

SMILES:
n1c(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cc(nc1N)OC
Canonical SMILES:
COc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1cscn1
InChI:
InChI=1S/C17H21N7OS/c1-25-15-7-14(21-17(18)22-15)23-5-2-3-12(8-23)16-19-4-6-24(16)9-13-10-26-11-20-13/h4,6-7,10-12H,2-3,5,8-9H2,1H3,(H2,18,21,22)
InChIKey:
VWBSQIDMCQMFJY-UHFFFAOYSA-N

Cite this record

CBID:370118 http://www.chembase.cn/molecule-370118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
IUPAC Traditional name
4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
Synonyms
4-methoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

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)
Acid pKa 16.354694  H Acceptors
H Donor LogD (pH = 5.5) -0.07696145 
LogD (pH = 7.4) 1.9363017  Log P 2.1575015 
Molar Refractivity 102.1207 cm3 Polarizability 37.329517 Å3
Polar Surface Area 94.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.1  LOG S -2.85 
Polar Surface Area 94.98 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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