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N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

ChemBase ID: 470331
Molecular Formular: C17H27N7
Molecular Mass: 329.44318
Monoisotopic Mass: 329.2327939
SMILES and InChIs

SMILES:
n1c(nc(cc1N1CCC(NCc2n[nH]c(c2)C)CC1)C)N(C)C
Canonical SMILES:
Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1n[nH]c(c1)C
InChI:
InChI=1S/C17H27N7/c1-12-10-16(20-17(19-12)23(3)4)24-7-5-14(6-8-24)18-11-15-9-13(2)21-22-15/h9-10,14,18H,5-8,11H2,1-4H3,(H,21,22)
InChIKey:
GRJAVFXIESOJQJ-UHFFFAOYSA-N

Cite this record

CBID:470331 http://www.chembase.cn/molecule-470331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
IUPAC Traditional name
N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
Synonyms
N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

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)
Acid pKa 14.486392  H Acceptors
H Donor LogD (pH = 5.5) -2.8940034 
LogD (pH = 7.4) 0.07606654  Log P 1.6238854 
Molar Refractivity 99.5144 cm3 Polarizability 36.270473 Å3
Polar Surface Area 72.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.23  LOG S -2.5 
Polar Surface Area 72.97 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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