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5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

ChemBase ID: 470525
Molecular Formular: C19H33N5O2S
Molecular Mass: 395.56262
Monoisotopic Mass: 395.23549632
SMILES and InChIs

SMILES:
c1(S(=O)(=O)C)c(nc(nc1)NC1CC(NC(C1)(C)C)(C)C)C1CNCCC1
Canonical SMILES:
CC1(C)CC(Nc2ncc(c(n2)C2CCCNC2)S(=O)(=O)C)CC(N1)(C)C
InChI:
InChI=1S/C19H33N5O2S/c1-18(2)9-14(10-19(3,4)24-18)22-17-21-12-15(27(5,25)26)16(23-17)13-7-6-8-20-11-13/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23)
InChIKey:
IOARIUPGQQRELT-UHFFFAOYSA-N

Cite this record

CBID:470525 http://www.chembase.cn/molecule-470525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
IUPAC Traditional name
5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
Synonyms
5-(methylsulfonyl)-4-piperidin-3-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33968430 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 13.9400625  H Acceptors
H Donor LogD (pH = 5.5) -5.8890963 
LogD (pH = 7.4) -4.0301657  Log P 0.47052523 
Molar Refractivity 110.0052 cm3 Polarizability 42.969418 Å3
Polar Surface Area 96.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.1  LOG S -2.02 
Polar Surface Area 96.01 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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