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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
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ChemBase ID:
420088
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Molecular Formular:
C17H22N6
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Molecular Mass:
310.39678
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Monoisotopic Mass:
310.19059473
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SMILES and InChIs
SMILES:
n12c(c(c(n1)C)C)nc(cc2NCc1n[nH]c(c1)C1CC1)CC
Canonical SMILES:
CCc1cc(NCc2n[nH]c(c2)C2CC2)n2c(n1)c(C)c(n2)C
InChI:
InChI=1S/C17H22N6/c1-4-13-8-16(23-17(19-13)10(2)11(3)22-23)18-9-14-7-15(21-20-14)12-5-6-12/h7-8,12,18H,4-6,9H2,1-3H3,(H,20,21)
InChIKey:
PZBHBAMRKRGYHU-UHFFFAOYSA-N
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Cite this record
CBID:420088 http://www.chembase.cn/molecule-420088.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
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IUPAC Traditional name
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
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Synonyms
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-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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14.0715275
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.4247572
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LogD (pH = 7.4)
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2.4251933
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Log P
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2.425199
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Molar Refractivity
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102.1927 cm3
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Polarizability
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33.607883 Å3
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Polar Surface Area
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70.9 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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3
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H Donor
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2
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Log P
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3.27
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LOG S
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-4.26
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Polar Surface Area
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70.9 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