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3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ6-thiolane-1,1-dione

ChemBase ID: 321235
Molecular Formular: C11H17N3O4S2
Molecular Mass: 319.40038
Monoisotopic Mass: 319.06604804
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(Nc2c(S(=O)(=O)C)cnc(n2)C)(CC1)C
Canonical SMILES:
Cc1ncc(c(n1)NC1(C)CCS(=O)(=O)C1)S(=O)(=O)C
InChI:
InChI=1S/C11H17N3O4S2/c1-8-12-6-9(19(3,15)16)10(13-8)14-11(2)4-5-20(17,18)7-11/h6H,4-5,7H2,1-3H3,(H,12,13,14)
InChIKey:
LQISWZHUDPLURR-UHFFFAOYSA-N

Cite this record

CBID:321235 http://www.chembase.cn/molecule-321235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-3-methyl-1λ6-thiolane-1,1-dione
Synonyms
2-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-5-(methylsulfonyl)pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11117736 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)
Acid pKa 16.080637  H Acceptors
H Donor LogD (pH = 5.5) -1.4052478 
LogD (pH = 7.4) -1.4047071  Log P -1.4047002 
Molar Refractivity 77.0468 cm3 Polarizability 30.2293 Å3
Polar Surface Area 106.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.42  LOG S -1.36 
Polar Surface Area 106.09 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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