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2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile

ChemBase ID: 340094
Molecular Formular: C21H16N6O
Molecular Mass: 368.39134
Monoisotopic Mass: 368.13855916
SMILES and InChIs

SMILES:
c1(c(nc(cc1c1cnc(nc1)N)c1cc2c(cc(cc2)OC)cc1)N)C#N
Canonical SMILES:
N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc2c(c1)ccc(c2)OC
InChI:
InChI=1S/C21H16N6O/c1-28-16-5-4-12-6-14(3-2-13(12)7-16)19-8-17(18(9-22)20(23)27-19)15-10-25-21(24)26-11-15/h2-8,10-11H,1H3,(H2,23,27)(H2,24,25,26)
InChIKey:
QSZRFUYFSPEXAC-UHFFFAOYSA-N

Cite this record

CBID:340094 http://www.chembase.cn/molecule-340094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile
IUPAC Traditional name
2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxynaphthalen-2-yl)pyridine-3-carbonitrile
Synonyms
2-amino-4-(2-aminopyrimidin-5-yl)-6-(6-methoxy-2-naphthyl)nicotinonitrile

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 16.471447  H Acceptors
H Donor LogD (pH = 5.5) 2.8137481 
LogD (pH = 7.4) 2.8156333  Log P 2.8156574 
Molar Refractivity 108.7611 cm3 Polarizability 43.768436 Å3
Polar Surface Area 123.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.53  LOG S -5.17 
Polar Surface Area 123.73 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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