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4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyrimidin-2-amine
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ChemBase ID:
341135
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Molecular Formular:
C17H17FN6
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Molecular Mass:
324.3554832
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Monoisotopic Mass:
324.14987279
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SMILES and InChIs
SMILES:
c12c(CN(c3nc(nc(c3)C)N)C2)cnn1Cc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cc(C)nc(n1)N
InChI:
InChI=1S/C17H17FN6/c1-11-6-16(22-17(19)21-11)23-9-13-7-20-24(15(13)10-23)8-12-2-4-14(18)5-3-12/h2-7H,8-10H2,1H3,(H2,19,21,22)
InChIKey:
IRIZNOLGODZWBH-UHFFFAOYSA-N
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Cite this record
CBID:341135 http://www.chembase.cn/molecule-341135.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyrimidin-2-amine
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IUPAC Traditional name
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4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyrimidin-2-amine
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Synonyms
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4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylpyrimidin-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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17.006893
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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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0.60130686
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LogD (pH = 7.4)
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1.7855233
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Log P
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2.4242036
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Molar Refractivity
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103.4794 cm3
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Polarizability
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32.962605 Å3
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Polar Surface Area
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72.86 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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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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1.68
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LOG S
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-3.0
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Polar Surface Area
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72.86 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent