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7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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ChemBase ID:
470697
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Molecular Formular:
C19H19N5O2
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Molecular Mass:
349.38646
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Monoisotopic Mass:
349.15387487
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SMILES and InChIs
SMILES:
c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2ncccn2)C1
Canonical SMILES:
Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncccn1)C
InChI:
InChI=1S/C19H19N5O2/c1-12-10-22-13(2)17(23-12)14-8-15-11-24(19-20-4-3-5-21-19)6-7-26-18(15)16(25)9-14/h3-5,8-10,25H,6-7,11H2,1-2H3
InChIKey:
FXONOZKMIDKHBW-UHFFFAOYSA-N
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Cite this record
CBID:470697 http://www.chembase.cn/molecule-470697.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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IUPAC Traditional name
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7-(3,6-dimethylpyrazin-2-yl)-4-(pyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
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Synonyms
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7-(3,6-dimethylpyrazin-2-yl)-4-pyrimidin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
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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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9.406981
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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1.7867626
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LogD (pH = 7.4)
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1.7845014
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Log P
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1.7887481
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Molar Refractivity
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97.818 cm3
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Polarizability
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38.02979 Å3
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Polar Surface Area
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84.26 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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6
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H Donor
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1
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Log P
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2.03
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LOG S
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-3.48
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Polar Surface Area
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84.26 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