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N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine

ChemBase ID: 460269
Molecular Formular: C12H17N7
Molecular Mass: 259.31028
Monoisotopic Mass: 259.15454358
SMILES and InChIs

SMILES:
c1(cc(ncn1)N(C)C)N(Cc1cnc(nc1)N)C
Canonical SMILES:
Nc1ncc(cn1)CN(c1ncnc(c1)N(C)C)C
InChI:
InChI=1S/C12H17N7/c1-18(2)10-4-11(17-8-16-10)19(3)7-9-5-14-12(13)15-6-9/h4-6,8H,7H2,1-3H3,(H2,13,14,15)
InChIKey:
KRXRGVPJVLNVJW-UHFFFAOYSA-N

Cite this record

CBID:460269 http://www.chembase.cn/molecule-460269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
IUPAC Traditional name
N4-[(2-aminopyrimidin-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
Synonyms
N-[(2-aminopyrimidin-5-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

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 16.580084  H Acceptors
H Donor LogD (pH = 5.5) -0.25677788 
LogD (pH = 7.4) 0.9729792  Log P 1.105561 
Molar Refractivity 78.1298 cm3 Polarizability 27.13199 Å3
Polar Surface Area 84.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.8  LOG S -1.78 
Polar Surface Area 84.06 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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