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6-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine
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ChemBase ID:
360043
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Molecular Formular:
C22H21N5
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Molecular Mass:
355.43564
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Monoisotopic Mass:
355.1796957
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SMILES and InChIs
SMILES:
n12c(nc(cc1N1Cc3c(CC1)nccc3)c1ccccc1)c(c(n2)C)C
Canonical SMILES:
Cc1nn2c(c1C)nc(cc2N1CCc2c(C1)cccn2)c1ccccc1
InChI:
InChI=1S/C22H21N5/c1-15-16(2)25-27-21(26-12-10-19-18(14-26)9-6-11-23-19)13-20(24-22(15)27)17-7-4-3-5-8-17/h3-9,11,13H,10,12,14H2,1-2H3
InChIKey:
AKYNKGNWJKUWJS-UHFFFAOYSA-N
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Cite this record
CBID:360043 http://www.chembase.cn/molecule-360043.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine
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IUPAC Traditional name
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6-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-7,8-dihydro-5H-1,6-naphthyridine
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Synonyms
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6-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine
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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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0
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LogD (pH = 5.5)
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3.942988
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LogD (pH = 7.4)
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4.102189
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Log P
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4.104687
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Molar Refractivity
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117.0399 cm3
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Polarizability
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41.443554 Å3
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Polar Surface Area
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46.32 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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3.57
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LOG S
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-3.54
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Polar Surface Area
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46.32 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent