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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
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ChemBase ID:
360387
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Molecular Formular:
C21H24ClN3OS
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Molecular Mass:
401.95276
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Monoisotopic Mass:
401.13286108
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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
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Cite this record
CBID:360387 http://www.chembase.cn/molecule-360387.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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3-butyl-7-[(2-chlorobenzyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.0161023
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LogD (pH = 7.4)
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3.4608448
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Log P
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5.070946
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Molar Refractivity
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112.8311 cm3
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Polarizability
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42.33335 Å3
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Polar Surface Area
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44.7 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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H Acceptors
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3
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H Donor
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1
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Log P
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4.51
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LOG S
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-5.35
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Polar Surface Area
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46.92 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent