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3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
340026
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Molecular Formular:
C27H29N3O2
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Molecular Mass:
427.53806
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Monoisotopic Mass:
427.22597718
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C2)Cc1ccncc1)c1cc(C(=O)C)ccc1)CC=C(C)C
Canonical SMILES:
CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1ccncc1)C
InChI:
InChI=1S/C27H29N3O2/c1-19(2)9-14-30-26-10-13-29(17-21-7-11-28-12-8-21)18-24(26)16-25(27(30)32)23-6-4-5-22(15-23)20(3)31/h4-9,11-12,15-16H,10,13-14,17-18H2,1-3H3
InChIKey:
SJRNAJCVCWFMSL-UHFFFAOYSA-N
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Cite this record
CBID:340026 http://www.chembase.cn/molecule-340026.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-(4-pyridinylmethyl)-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)
Acid pKa
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15.994616
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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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1.6902046
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LogD (pH = 7.4)
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2.6869686
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Log P
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2.7393563
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Molar Refractivity
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131.1212 cm3
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Polarizability
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49.176697 Å3
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Polar Surface Area
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53.51 Å2
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Rotatable Bonds
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6
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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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0
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Log P
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3.61
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LOG S
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-4.28
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Polar Surface Area
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55.2 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