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1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

ChemBase ID: 340479
Molecular Formular: C19H23F2N5O2
Molecular Mass: 391.4150264
Monoisotopic Mass: 391.18198144
SMILES and InChIs

SMILES:
n1c(nc2c(c1NCc1cc(OC(F)F)ccc1)CCN(C2)C(=O)C)N(C)C
Canonical SMILES:
FC(Oc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)F
InChI:
InChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
InChIKey:
YIYJGUOBSMNZIN-UHFFFAOYSA-N

Cite this record

CBID:340479 http://www.chembase.cn/molecule-340479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
IUPAC Traditional name
1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
Synonyms
7-acetyl-N~4~-[3-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.604  H Acceptors
H Donor LogD (pH = 5.5) 2.1233628 
LogD (pH = 7.4) 2.6722558  Log P 2.6870127 
Molar Refractivity 104.2902 cm3 Polarizability 37.645622 Å3
Polar Surface Area 70.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -4.59 
Polar Surface Area 70.59 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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