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N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide
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ChemBase ID:
370362
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Molecular Formular:
C21H19FN4O2
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Molecular Mass:
378.3995632
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Monoisotopic Mass:
378.14920409
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SMILES and InChIs
SMILES:
c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ncccc1)F
Canonical SMILES:
Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccccn1)F)C
InChI:
InChI=1S/C21H19FN4O2/c1-12-10-24-13(2)19(26-12)15-6-7-17(22)16-9-14(28-20(15)16)11-25-21(27)18-5-3-4-8-23-18/h3-8,10,14H,9,11H2,1-2H3,(H,25,27)
InChIKey:
ADYPHJLHNMDUHD-UHFFFAOYSA-N
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Cite this record
CBID:370362 http://www.chembase.cn/molecule-370362.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide
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IUPAC Traditional name
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N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide
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Synonyms
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N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-pyridinecarboxamide
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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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14.548437
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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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1.9625831
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LogD (pH = 7.4)
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1.9626179
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Log P
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1.9626184
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Molar Refractivity
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100.886 cm3
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Polarizability
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39.67922 Å3
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Polar Surface Area
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77.0 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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5
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H Donor
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1
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Log P
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3.17
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LOG S
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-5.8
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Polar Surface Area
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77.0 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent