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(5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

ChemBase ID: 370375
Molecular Formular: C16H15N3OS
Molecular Mass: 297.3748
Monoisotopic Mass: 297.09358312
SMILES and InChIs

SMILES:
c1(c2c(cc(c1)C)CC(O2)CN)c1c2sccc2ncn1
Canonical SMILES:
NCC1Cc2c(O1)c(cc(c2)C)c1ncnc2c1scc2
InChI:
InChI=1S/C16H15N3OS/c1-9-4-10-6-11(7-17)20-15(10)12(5-9)14-16-13(2-3-21-16)18-8-19-14/h2-5,8,11H,6-7,17H2,1H3
InChIKey:
HMLHQALIVDYFCF-UHFFFAOYSA-N

Cite this record

CBID:370375 http://www.chembase.cn/molecule-370375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
IUPAC Traditional name
(5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
Synonyms
1-(5-methyl-7-thieno[3,2-d]pyrimidin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

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)
Rotatable Bonds Lipinski's Rule of Five true 
H Donor LogD (pH = 5.5) 0.037611827 
LogD (pH = 7.4) 1.1229473  Log P 3.0031083 
Molar Refractivity 82.8886 cm3 Polarizability 34.390903 Å3
Polar Surface Area 61.03 Å2 H Acceptors
Rotatable Bonds H Acceptors
H Donor Log P 2.79 
LOG S -2.74  Polar Surface Area 61.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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