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1-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
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ChemBase ID:
323108
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Molecular Formular:
C19H20N6O2
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Molecular Mass:
364.4011
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Monoisotopic Mass:
364.16477391
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(C(=O)Cn1c(=O)nccc1)CC2)Cc1ccccc1
Canonical SMILES:
O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)Cn1cccnc1=O
InChI:
InChI=1S/C19H20N6O2/c26-18(14-24-9-4-8-20-19(24)27)23-10-7-16-21-22-17(25(16)12-11-23)13-15-5-2-1-3-6-15/h1-6,8-9H,7,10-14H2
InChIKey:
FKISBVBPHDIOCW-UHFFFAOYSA-N
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Cite this record
CBID:323108 http://www.chembase.cn/molecule-323108.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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1-(2-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)pyrimidin-2-one
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Synonyms
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1-[2-(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-oxoethyl]pyrimidin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Rotatable Bonds
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4
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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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-0.09
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LOG S
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-3.09
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Polar Surface Area
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85.91 Å2
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Lipinski's Rule of Five
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true
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Acid pKa
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16.217682
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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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LogD (pH = 5.5)
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-0.33936724
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LogD (pH = 7.4)
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-0.33905524
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Log P
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-0.33905125
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Molar Refractivity
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101.576 cm3
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Polarizability
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37.507557 Å3
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Polar Surface Area
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83.69 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