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4-butyl-11-{[(2-chlorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

ChemBase ID: 360387
Molecular Formular: C21H24ClN3OS
Molecular Mass: 401.95276
Monoisotopic Mass: 401.13286108
SMILES and InChIs

SMILES:
c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCc1c(Cl)cccc1
Canonical SMILES:
CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1Cl
InChI:
InChI=1S/C21H24ClN3OS/c1-2-3-10-25-13-24-20-19(21(25)26)16-9-8-15(11-18(16)27-20)23-12-14-6-4-5-7-17(14)22/h4-7,13,15,23H,2-3,8-12H2,1H3
InChIKey:
GVBAHJNFBNGFPO-UHFFFAOYSA-N

Cite this record

CBID:360387 http://www.chembase.cn/molecule-360387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butyl-11-{[(2-chlorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
IUPAC Traditional name
4-butyl-11-{[(2-chlorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Synonyms
3-butyl-7-[(2-chlorobenzyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[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) 2.0161023  LogD (pH = 7.4) 3.4608448 
Log P 5.070946  Molar Refractivity 112.8311 cm3
Polarizability 42.33335 Å3 Polar Surface Area 44.7 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.51  LOG S -5.35 
Polar Surface Area 46.92 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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