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1-({5-[(2,6-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
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ChemBase ID:
321194
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Molecular Formular:
C19H27N5O
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Molecular Mass:
341.45058
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Monoisotopic Mass:
341.22156051
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SMILES and InChIs
SMILES:
n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(cccc1C)C)CC2
Canonical SMILES:
O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1c(C)cccc1C
InChI:
InChI=1S/C19H27N5O/c1-14-6-5-7-15(2)18(14)13-23-8-9-24-17(12-23)10-16(21-24)11-20-19(25)22(3)4/h5-7,10H,8-9,11-13H2,1-4H3,(H,20,25)
InChIKey:
ZUDPYVZZVUGIPD-UHFFFAOYSA-N
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Cite this record
CBID:321194 http://www.chembase.cn/molecule-321194.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-({5-[(2,6-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
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IUPAC Traditional name
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1-({5-[(2,6-dimethylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
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Synonyms
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N'-{[5-(2,6-dimethylbenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N,N-dimethylurea
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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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14.741941
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.3570627
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LogD (pH = 7.4)
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1.7988719
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Log P
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1.9821882
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Molar Refractivity
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111.9727 cm3
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Polarizability
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38.043674 Å3
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Polar Surface Area
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53.4 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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3
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H Donor
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1
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Log P
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1.16
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LOG S
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-2.68
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Polar Surface Area
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53.4 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