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3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid

ChemBase ID: 420282
Molecular Formular: C15H24N4O3
Molecular Mass: 308.37606
Monoisotopic Mass: 308.18484065
SMILES and InChIs

SMILES:
c1(nc(cc(n1)C)NC)N1CC(C(=O)O)(CCC1)CCOC
Canonical SMILES:
COCCC1(CCCN(C1)c1nc(C)cc(n1)NC)C(=O)O
InChI:
InChI=1S/C15H24N4O3/c1-11-9-12(16-2)18-14(17-11)19-7-4-5-15(10-19,13(20)21)6-8-22-3/h9H,4-8,10H2,1-3H3,(H,20,21)(H,16,17,18)
InChIKey:
IGYVDNRAQLUCHL-UHFFFAOYSA-N

Cite this record

CBID:420282 http://www.chembase.cn/molecule-420282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid
IUPAC Traditional name
3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid
Synonyms
3-(2-methoxyethyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-piperidinecarboxylic acid

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 4.089978  H Acceptors
H Donor LogD (pH = 5.5) -0.6757414 
LogD (pH = 7.4) -0.8238553  Log P -0.6872614 
Molar Refractivity 86.2055 cm3 Polarizability 31.523745 Å3
Polar Surface Area 87.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -3.28 
Polar Surface Area 87.58 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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