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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

ChemBase ID: 398796
Molecular Formular: C15H27N5O2S
Molecular Mass: 341.47218
Monoisotopic Mass: 341.18854613
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

Cite this record

CBID:398796 http://www.chembase.cn/molecule-398796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidin-4-amine
IUPAC Traditional name
N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidin-4-amine
Synonyms
1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -5.790546  LogD (pH = 7.4) -3.400718 
Log P -1.4605014  Molar Refractivity 102.3271 cm3
Polarizability 36.15533 Å3 Polar Surface Area 70.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.35  LOG S -1.69 
Polar Surface Area 70.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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