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1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
470291
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Molecular Formular:
C29H28N4O3
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Molecular Mass:
480.55762
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Monoisotopic Mass:
480.21614078
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1nccnc1)c1c(OC)cccc1)Cc1ccccc1
Canonical SMILES:
COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C(=O)CCc1nccnc1
InChI:
InChI=1S/C29H28N4O3/c1-36-27-10-6-5-9-24(27)25-17-22-20-32(28(34)12-11-23-18-30-14-15-31-23)16-13-26(22)33(29(25)35)19-21-7-3-2-4-8-21/h2-10,14-15,17-18H,11-13,16,19-20H2,1H3
InChIKey:
ZEKPAQQFAGTNBX-UHFFFAOYSA-N
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Cite this record
CBID:470291 http://www.chembase.cn/molecule-470291.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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1-benzyl-3-(2-methoxyphenyl)-6-[3-(2-pyrazinyl)propanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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1.824833
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LogD (pH = 7.4)
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1.8248377
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Log P
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1.8248378
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Molar Refractivity
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139.0768 cm3
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Polarizability
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52.88124 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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1.34
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LOG S
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-4.72
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Polar Surface Area
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77.32 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent