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6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine
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ChemBase ID:
470022
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Molecular Formular:
C13H20N4O
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Molecular Mass:
248.3241
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Monoisotopic Mass:
248.16371128
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SMILES and InChIs
SMILES:
N1(c2nc(nc(c2)N)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
Canonical SMILES:
CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1cc(N)nc(n1)C
InChI:
InChI=1S/C13H20N4O/c1-8-15-11(14)5-12(16-8)17-6-9-3-4-10(7-17)13(9)18-2/h5,9-10,13H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+,13+
InChIKey:
ZZJJNPFTCDNQQL-IWIIMEHWSA-N
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Cite this record
CBID:470022 http://www.chembase.cn/molecule-470022.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine
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IUPAC Traditional name
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6-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-methylpyrimidin-4-amine
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Synonyms
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6-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-methylpyrimidin-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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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.70373476
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LogD (pH = 7.4)
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0.69273293
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Log P
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1.636005
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Molar Refractivity
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72.6088 cm3
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Polarizability
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26.551788 Å3
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Polar Surface Area
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64.27 Å2
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Rotatable Bonds
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2
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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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0.89
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LOG S
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-1.57
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Polar Surface Area
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64.27 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent