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[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-yl]methanol
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ChemBase ID:
370618
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Molecular Formular:
C21H27FN6O
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Molecular Mass:
398.4770832
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Monoisotopic Mass:
398.22303773
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SMILES and InChIs
SMILES:
c12c(c(nc(n2)C)NC[C@@H]2[C@@H](N([C@@H](C2)CO)C)c2c(F)cccc2)c(nn1C)C
Canonical SMILES:
OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNc1nc(C)nc2c1c(C)nn2C
InChI:
InChI=1S/C21H27FN6O/c1-12-18-20(24-13(2)25-21(18)28(4)26-12)23-10-14-9-15(11-29)27(3)19(14)16-7-5-6-8-17(16)22/h5-8,14-15,19,29H,9-11H2,1-4H3,(H,23,24,25)/t14-,15+,19-/m1/s1
InChIKey:
VNDITLWWJCPOJE-ZRGWGRIASA-N
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Cite this record
CBID:370618 http://www.chembase.cn/molecule-370618.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-yl]methanol
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IUPAC Traditional name
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[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-[({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-yl]methanol
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Synonyms
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((2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-pyrrolidinyl)methanol
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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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15.111453
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.5138058
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LogD (pH = 7.4)
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1.2761098
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Log P
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2.1201766
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Molar Refractivity
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123.6602 cm3
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Polarizability
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42.17828 Å3
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Polar Surface Area
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79.1 Å2
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Rotatable Bonds
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5
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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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2
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Log P
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2.33
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LOG S
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-3.09
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Polar Surface Area
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79.1 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent