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N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-propylpyrimidin-4-amine
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ChemBase ID:
420148
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Molecular Formular:
C16H24N6O2S
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Molecular Mass:
364.46576
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Monoisotopic Mass:
364.16814504
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)CNc2ncncc2CCC)CCC1)C
Canonical SMILES:
CCCc1cncnc1NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
InChI:
InChI=1S/C16H24N6O2S/c1-3-5-13-9-17-12-19-16(13)18-10-14-8-15-11-21(25(2,23)24)6-4-7-22(15)20-14/h8-9,12H,3-7,10-11H2,1-2H3,(H,17,18,19)
InChIKey:
VIKIGQDRZFYKMI-UHFFFAOYSA-N
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Cite this record
CBID:420148 http://www.chembase.cn/molecule-420148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-propylpyrimidin-4-amine
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IUPAC Traditional name
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N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-propylpyrimidin-4-amine
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Synonyms
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N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-propylpyrimidin-4-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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18.046768
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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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0.06882273
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LogD (pH = 7.4)
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0.22270422
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Log P
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0.22510074
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Molar Refractivity
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109.6554 cm3
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Polarizability
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37.200302 Å3
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Polar Surface Area
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93.01 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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1
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Log P
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1.13
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LOG S
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-2.82
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Polar Surface Area
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93.01 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