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5-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
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ChemBase ID:
322954
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Molecular Formular:
C18H20N6O2
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Molecular Mass:
352.3904
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Monoisotopic Mass:
352.16477391
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SMILES and InChIs
SMILES:
c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)c1c(nc(nc1)N)C
Canonical SMILES:
CC(Cc1nn(c(n1)c1cnc(nc1C)N)c1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C18H20N6O2/c1-10(2)6-16-22-17(13-8-20-18(19)21-11(13)3)24(23-16)12-4-5-14-15(7-12)26-9-25-14/h4-5,7-8,10H,6,9H2,1-3H3,(H2,19,20,21)
InChIKey:
ZXERYSKRSAXCGO-UHFFFAOYSA-N
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Cite this record
CBID:322954 http://www.chembase.cn/molecule-322954.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
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IUPAC Traditional name
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5-[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
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Synonyms
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5-[1-(1,3-benzodioxol-5-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
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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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16.231237
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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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3.0217085
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LogD (pH = 7.4)
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3.0257084
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Log P
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3.0257597
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Molar Refractivity
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108.7654 cm3
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Polarizability
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37.659676 Å3
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Polar Surface Area
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100.97 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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6
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H Donor
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1
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Log P
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2.94
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LOG S
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-4.28
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Polar Surface Area
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100.97 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