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N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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ChemBase ID:
420046
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Molecular Formular:
C18H22F3N5
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Molecular Mass:
365.3959896
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Monoisotopic Mass:
365.18273039
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SMILES and InChIs
SMILES:
c1(nc(ccn1)CCC(F)(F)F)NC1CCN(Cc2ncccc2)CC1
Canonical SMILES:
FC(CCc1ccnc(n1)NC1CCN(CC1)Cc1ccccn1)(F)F
InChI:
InChI=1S/C18H22F3N5/c19-18(20,21)8-4-14-5-10-23-17(24-14)25-15-6-11-26(12-7-15)13-16-3-1-2-9-22-16/h1-3,5,9-10,15H,4,6-8,11-13H2,(H,23,24,25)
InChIKey:
RFYSGZIYSJGRBE-UHFFFAOYSA-N
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Cite this record
CBID:420046 http://www.chembase.cn/molecule-420046.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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IUPAC Traditional name
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N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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Synonyms
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N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-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)
Acid pKa
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15.28107
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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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0.6616004
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LogD (pH = 7.4)
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2.1040466
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Log P
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2.2830145
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Molar Refractivity
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94.8494 cm3
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Polarizability
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34.875603 Å3
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Polar Surface Area
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53.94 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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1.78
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LOG S
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-1.08
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Polar Surface Area
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53.94 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent