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tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate
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ChemBase ID:
41415
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Molecular Formular:
C14H22N4O2
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Molecular Mass:
278.35008
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Monoisotopic Mass:
278.17427596
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(Nc2ncccn2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)Nc1ncccn1)OC(C)(C)C
InChI:
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-9-5-11(6-10-18)17-12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,15,16,17)
InChIKey:
DKOVCTZXGVMJIV-UHFFFAOYSA-N
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Cite this record
CBID:41415 http://www.chembase.cn/molecule-41415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl 4-[(pyrimidin-2-yl)amino]piperidine-1-carboxylate
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IUPAC Traditional name
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tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
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Synonyms
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tert-Butyl 4-(2-pyrimidinylamino)tetrahydro-1(2H)-pyridinecarboxylate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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15.167758
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.1250077
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LogD (pH = 7.4)
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1.1282098
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Log P
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1.1282508
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Molar Refractivity
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78.0136 cm3
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Polarizability
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29.288857 Å3
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Polar Surface Area
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67.35 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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PATENTS
PATENTS
PubChem Patent
Google Patent