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1-(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

ChemBase ID: 420157
Molecular Formular: C16H20N4O2
Molecular Mass: 300.3556
Monoisotopic Mass: 300.1586259
SMILES and InChIs

SMILES:
c1(c(nc(cc1C)C)OC)CNc1nc(c(cn1)C(=O)C)C
Canonical SMILES:
COc1nc(C)cc(c1CNc1ncc(c(n1)C)C(=O)C)C
InChI:
InChI=1S/C16H20N4O2/c1-9-6-10(2)19-15(22-5)13(9)7-17-16-18-8-14(12(4)21)11(3)20-16/h6,8H,7H2,1-5H3,(H,17,18,20)
InChIKey:
RXDMWPGKYLDGFC-UHFFFAOYSA-N

Cite this record

CBID:420157 http://www.chembase.cn/molecule-420157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
IUPAC Traditional name
1-(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
Synonyms
1-(2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

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 13.961401  H Acceptors
H Donor LogD (pH = 5.5) 1.4502956 
LogD (pH = 7.4) 1.4783276  Log P 1.4786958 
Molar Refractivity 86.7215 cm3 Polarizability 31.776386 Å3
Polar Surface Area 77.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.93  LOG S -3.53 
Polar Surface Area 77.0 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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