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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

ChemBase ID: 322383
Molecular Formular: C15H17N5OS
Molecular Mass: 315.39338
Monoisotopic Mass: 315.11538119
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

Cite this record

CBID:322383 http://www.chembase.cn/molecule-322383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
3-[3-(1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.5532155  LogD (pH = 7.4) -0.36256146 
Log P 0.5924192  Molar Refractivity 87.2094 cm3
Polarizability 31.87136 Å3 Polar Surface Area 62.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.35  LOG S -2.51 
Polar Surface Area 64.74 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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