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N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidin-4-amine
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ChemBase ID:
398796
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Molecular Formular:
C15H27N5O2S
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Molecular Mass:
341.47218
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Monoisotopic Mass:
341.18854613
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)CNC2CCN(CC2)C)CCC1)C
Canonical SMILES:
CN1CCC(CC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
InChI:
InChI=1S/C15H27N5O2S/c1-18-8-4-13(5-9-18)16-11-14-10-15-12-19(23(2,21)22)6-3-7-20(15)17-14/h10,13,16H,3-9,11-12H2,1-2H3
InChIKey:
VNMYUASDWUMFCV-UHFFFAOYSA-N
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Cite this record
CBID:398796 http://www.chembase.cn/molecule-398796.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)-1-methylpiperidin-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)-1-methylpiperidin-4-amine
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Synonyms
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1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidin-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)
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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-5.790546
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LogD (pH = 7.4)
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-3.400718
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Log P
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-1.4605014
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Molar Refractivity
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102.3271 cm3
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Polarizability
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36.15533 Å3
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Polar Surface Area
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70.47 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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5
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H Donor
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1
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Log P
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-0.35
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LOG S
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-1.69
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Polar Surface Area
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70.47 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