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5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

ChemBase ID: 320812
Molecular Formular: C15H20N4O2S2
Molecular Mass: 352.4749
Monoisotopic Mass: 352.1027679
SMILES and InChIs

SMILES:
c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1nc2c(s1)CCCC2)C
Canonical SMILES:
Cc1ncc(c(n1)NC(c1nc2c(s1)CCCC2)C)S(=O)(=O)C
InChI:
InChI=1S/C15H20N4O2S2/c1-9(15-19-11-6-4-5-7-12(11)22-15)17-14-13(23(3,20)21)8-16-10(2)18-14/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKey:
YOCUPFPMCLELDQ-UHFFFAOYSA-N

Cite this record

CBID:320812 http://www.chembase.cn/molecule-320812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
IUPAC Traditional name
5-methanesulfonyl-2-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
Synonyms
2-methyl-5-(methylsulfonyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11057609 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 13.420552  H Acceptors
H Donor LogD (pH = 5.5) 2.0675278 
LogD (pH = 7.4) 2.0681357  Log P 2.068144 
Molar Refractivity 92.496 cm3 Polarizability 35.025803 Å3
Polar Surface Area 84.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.13  LOG S -4.57 
Polar Surface Area 84.84 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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