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N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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ChemBase ID:
321707
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Molecular Formular:
C17H18F3N3O3
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Molecular Mass:
369.3383296
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Monoisotopic Mass:
369.13002611
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SMILES and InChIs
SMILES:
c1(nc(ccn1)CCC(F)(F)F)NCc1c(cc2c(c1)OCCO2)OC
Canonical SMILES:
COc1cc2OCCOc2cc1CNc1nccc(n1)CCC(F)(F)F
InChI:
InChI=1S/C17H18F3N3O3/c1-24-13-9-15-14(25-6-7-26-15)8-11(13)10-22-16-21-5-3-12(23-16)2-4-17(18,19)20/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,21,22,23)
InChIKey:
MXRKVTLYMLRLSB-UHFFFAOYSA-N
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Cite this record
CBID:321707 http://www.chembase.cn/molecule-321707.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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IUPAC Traditional name
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N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
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Synonyms
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N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-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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14.657457
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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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2.7336476
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LogD (pH = 7.4)
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2.747688
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Log P
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2.7478702
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Molar Refractivity
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89.498 cm3
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Polarizability
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32.76712 Å3
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Polar Surface Area
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65.5 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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5
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H Donor
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1
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Log P
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2.54
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LOG S
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-4.06
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Polar Surface Area
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65.5 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