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5-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
322267
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Molecular Formular:
C20H21N5O3
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Molecular Mass:
379.41244
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Monoisotopic Mass:
379.16443956
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SMILES and InChIs
SMILES:
n1(c(=O)c(c[nH]c1=O)CC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1)C
Canonical SMILES:
O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
InChI:
InChI=1S/C20H21N5O3/c1-23-19(27)15(12-21-20(23)28)10-18(26)24-7-8-25-17(13-24)11-16(22-25)9-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,21,28)
InChIKey:
GSRJJINNRPDZOX-UHFFFAOYSA-N
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Cite this record
CBID:322267 http://www.chembase.cn/molecule-322267.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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5-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
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Synonyms
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5-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione
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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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10.557959
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.39490527
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LogD (pH = 7.4)
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0.39488944
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Log P
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0.3951913
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Molar Refractivity
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113.843 cm3
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Polarizability
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38.866528 Å3
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Polar Surface Area
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87.54 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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4
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H Donor
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1
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Log P
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1.36
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LOG S
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-3.13
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Polar Surface Area
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92.99 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