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4-[3-(1H-imidazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
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ChemBase ID:
322383
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Molecular Formular:
C15H17N5OS
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Molecular Mass:
315.39338
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Monoisotopic Mass:
315.11538119
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SMILES and InChIs
SMILES:
c12c(ncn(c1=O)CCCn1cncc1)sc1c2CCNC1
Canonical SMILES:
O=c1n(CCCn2cncc2)cnc2c1c1CCNCc1s2
InChI:
InChI=1S/C15H17N5OS/c21-15-13-11-2-3-16-8-12(11)22-14(13)18-10-20(15)6-1-5-19-7-4-17-9-19/h4,7,9-10,16H,1-3,5-6,8H2
InChIKey:
GWYQTGBGGPHZBJ-UHFFFAOYSA-N
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Cite this record
CBID:322383 http://www.chembase.cn/molecule-322383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[3-(1H-imidazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[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-[3-(imidazol-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
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Synonyms
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3-[3-(1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.5532155
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LogD (pH = 7.4)
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-0.36256146
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Log P
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0.5924192
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Molar Refractivity
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87.2094 cm3
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Polarizability
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31.87136 Å3
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Polar Surface Area
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62.52 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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-0.35
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LOG S
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-2.51
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Polar Surface Area
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64.74 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