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2-amino-6-benzyl-4-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
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ChemBase ID:
370309
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Molecular Formular:
C22H27N5
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Molecular Mass:
361.48328
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Monoisotopic Mass:
361.22664589
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SMILES and InChIs
SMILES:
c12c(c(c(nc1CCN(C2)Cc1ccccc1)N)C#N)C1CCN(CC1)C
Canonical SMILES:
N#Cc1c(N)nc2c(c1C1CCN(CC1)C)CN(CC2)Cc1ccccc1
InChI:
InChI=1S/C22H27N5/c1-26-10-7-17(8-11-26)21-18(13-23)22(24)25-20-9-12-27(15-19(20)21)14-16-5-3-2-4-6-16/h2-6,17H,7-12,14-15H2,1H3,(H2,24,25)
InChIKey:
IREMSYOUFXEQLU-UHFFFAOYSA-N
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Cite this record
CBID:370309 http://www.chembase.cn/molecule-370309.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-6-benzyl-4-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
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IUPAC Traditional name
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2-amino-6-benzyl-4-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
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Synonyms
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2-amino-6-benzyl-4-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
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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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19.818497
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.1107194
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LogD (pH = 7.4)
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1.2642301
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Log P
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2.600896
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Molar Refractivity
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111.2394 cm3
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Polarizability
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41.8644 Å3
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Polar Surface Area
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69.18 Å2
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Rotatable Bonds
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3
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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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2.89
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LOG S
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-3.56
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Polar Surface Area
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69.18 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent