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2-methyl-6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
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ChemBase ID:
470302
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Molecular Formular:
C18H20N6O
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Molecular Mass:
336.391
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Monoisotopic Mass:
336.16985929
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SMILES and InChIs
SMILES:
n1c(noc1C1CCN(c2nc(nc(c2)N)C)CC1)c1ccccc1
Canonical SMILES:
Nc1cc(nc(n1)C)N1CCC(CC1)c1onc(n1)c1ccccc1
InChI:
InChI=1S/C18H20N6O/c1-12-20-15(19)11-16(21-12)24-9-7-14(8-10-24)18-22-17(23-25-18)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H2,19,20,21)
InChIKey:
RWTUGFCVTJTPRL-UHFFFAOYSA-N
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Cite this record
CBID:470302 http://www.chembase.cn/molecule-470302.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
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IUPAC Traditional name
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2-methyl-6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
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Synonyms
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2-methyl-6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-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)
H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.5381875
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LogD (pH = 7.4)
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2.8886573
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Log P
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3.8359356
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Molar Refractivity
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109.3668 cm3
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Polarizability
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35.95778 Å3
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Polar Surface Area
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93.96 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.83
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LOG S
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-3.56
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Polar Surface Area
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93.96 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent