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3-(2-aminoethyl)-6-ethyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

ChemBase ID: 370261
Molecular Formular: C16H17N3OS
Molecular Mass: 299.39068
Monoisotopic Mass: 299.10923318
SMILES and InChIs

SMILES:
c12c(ncn(c1=O)CCN)sc(c2c1ccccc1)CC
Canonical SMILES:
NCCn1cnc2c(c1=O)c(c1ccccc1)c(s2)CC
InChI:
InChI=1S/C16H17N3OS/c1-2-12-13(11-6-4-3-5-7-11)14-15(21-12)18-10-19(9-8-17)16(14)20/h3-7,10H,2,8-9,17H2,1H3
InChIKey:
ABESARWFPJAYDF-UHFFFAOYSA-N

Cite this record

CBID:370261 http://www.chembase.cn/molecule-370261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminoethyl)-6-ethyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
IUPAC Traditional name
3-(2-aminoethyl)-6-ethyl-5-phenylthieno[2,3-d]pyrimidin-4-one
Synonyms
3-(2-aminoethyl)-6-ethyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.06819707  LogD (pH = 7.4) 1.2483436 
Log P 2.8355267  Molar Refractivity 86.7281 cm3
Polarizability 33.419434 Å3 Polar Surface Area 58.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -3.5 
Polar Surface Area 60.91 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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