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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

ChemBase ID: 322954
Molecular Formular: C18H20N6O2
Molecular Mass: 352.3904
Monoisotopic Mass: 352.16477391
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

Cite this record

CBID:322954 http://www.chembase.cn/molecule-322954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
IUPAC Traditional name
5-[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
Synonyms
5-[1-(1,3-benzodioxol-5-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11364726 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.231237  H Acceptors
H Donor LogD (pH = 5.5) 3.0217085 
LogD (pH = 7.4) 3.0257084  Log P 3.0257597 
Molar Refractivity 108.7654 cm3 Polarizability 37.659676 Å3
Polar Surface Area 100.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.94  LOG S -4.28 
Polar Surface Area 100.97 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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