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5-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
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ChemBase ID:
370184
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Molecular Formular:
C15H16N6S2
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Molecular Mass:
344.45774
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Monoisotopic Mass:
344.08778654
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SMILES and InChIs
SMILES:
c12c(sc3c2CCNC3)ncnc1N1Cc2c(nc(s2)N)CC1
Canonical SMILES:
Nc1nc2c(s1)CN(CC2)c1ncnc2c1c1CCNCc1s2
InChI:
InChI=1S/C15H16N6S2/c16-15-20-9-2-4-21(6-11(9)23-15)13-12-8-1-3-17-5-10(8)22-14(12)19-7-18-13/h7,17H,1-6H2,(H2,16,20)
InChIKey:
BTRLQSJCKZQIGH-UHFFFAOYSA-N
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Cite this record
CBID:370184 http://www.chembase.cn/molecule-370184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
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IUPAC Traditional name
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5-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
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Synonyms
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5-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine
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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)
Acid pKa
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16.750538
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.8831139
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LogD (pH = 7.4)
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0.66111
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Log P
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2.1671417
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Molar Refractivity
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93.6094 cm3
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Polarizability
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34.682564 Å3
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Polar Surface Area
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79.96 Å2
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Rotatable Bonds
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1
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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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2
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Log P
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1.4
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LOG S
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-1.9
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Polar Surface Area
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79.96 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent