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N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraen-11-amine
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ChemBase ID:
460158
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Molecular Formular:
C16H19N5S
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Molecular Mass:
313.42056
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Monoisotopic Mass:
313.13611663
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SMILES and InChIs
SMILES:
c12=NCCn1c1c(s2)ccc(c1)NCc1c(n(nc1)CC)C
Canonical SMILES:
CCn1ncc(c1C)CNc1ccc2c(c1)n1CCN=c1s2
InChI:
InChI=1S/C16H19N5S/c1-3-21-11(2)12(10-19-21)9-18-13-4-5-15-14(8-13)20-7-6-17-16(20)22-15/h4-5,8,10,18H,3,6-7,9H2,1-2H3
InChIKey:
FORPCEZWBAYKSJ-UHFFFAOYSA-N
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Cite this record
CBID:460158 http://www.chembase.cn/molecule-460158.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraen-11-amine
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IUPAC Traditional name
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N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraen-11-amine
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Synonyms
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N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydroimidazo[2,1-b][1,3]benzothiazol-6-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)
Molar Refractivity
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105.5352 cm3
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Polarizability
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34.051853 Å3
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Polar Surface Area
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45.45 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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LogD (pH = 5.5)
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2.3923438
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LogD (pH = 7.4)
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2.4065564
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Log P
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2.4067404
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Polar Surface Area
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45.45 Å2
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Rotatable Bonds
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4
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H Acceptors
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2
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H Donor
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1
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Log P
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1.61
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LOG S
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-2.87
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent