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N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
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ChemBase ID:
807380
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Molecular Formular:
C13H20BN3O2
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Molecular Mass:
261.1278
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Monoisotopic Mass:
261.1648573
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SMILES and InChIs
SMILES:
c1(cnc(nc1)NC1CC1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnc(nc1)NC1CC1
InChI:
InChI=1S/C13H20BN3O2/c1-12(2)13(3,4)19-14(18-12)9-7-15-11(16-8-9)17-10-5-6-10/h7-8,10H,5-6H2,1-4H3,(H,15,16,17)
InChIKey:
QNCUDGRKLRQDMW-UHFFFAOYSA-N
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Cite this record
CBID:807380 http://www.chembase.cn/molecule-807380.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
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IUPAC Traditional name
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N-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
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Synonyms
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N-CYCLOPROPYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-AMINE
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.311662
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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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LogD (pH = 5.5)
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2.4174123
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LogD (pH = 7.4)
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2.4175975
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Log P
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2.4176
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Molar Refractivity
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69.7284 cm3
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Polarizability
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28.15298 Å3
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Polar Surface Area
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56.27 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent