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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

ChemBase ID: 323108
Molecular Formular: C19H20N6O2
Molecular Mass: 364.4011
Monoisotopic Mass: 364.16477391
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

Cite this record

CBID:323108 http://www.chembase.cn/molecule-323108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P -0.09 
LOG S -3.09  Polar Surface Area 85.91 Å2
Lipinski's Rule of Five true  Acid pKa 16.217682 
H Acceptors H Donor
LogD (pH = 5.5) -0.33936724  LogD (pH = 7.4) -0.33905524 
Log P -0.33905125  Molar Refractivity 101.576 cm3
Polarizability 37.507557 Å3 Polar Surface Area 83.69 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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