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N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
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ChemBase ID:
360129
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Molecular Formular:
C19H32N6O2
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Molecular Mass:
376.49638
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Monoisotopic Mass:
376.25867429
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)C1(CN(CCC1)CC)C)CCN(C(=O)N(C)C)C2
Canonical SMILES:
CCN1CCCC(C1)(C)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
InChI:
InChI=1S/C19H32N6O2/c1-5-23-8-6-7-19(2,14-23)17(26)20-12-15-11-16-13-24(18(27)22(3)4)9-10-25(16)21-15/h11H,5-10,12-14H2,1-4H3,(H,20,26)
InChIKey:
DIGDSKVUNILJMD-UHFFFAOYSA-N
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Cite this record
CBID:360129 http://www.chembase.cn/molecule-360129.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
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IUPAC Traditional name
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N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-3-methylpiperidine-3-carboxamide
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Synonyms
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2-({[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Rotatable Bonds
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4
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H Acceptors
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4
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H Donor
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1
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Log P
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-0.04
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LOG S
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-3.22
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Polar Surface Area
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73.71 Å2
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Lipinski's Rule of Five
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true
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Acid pKa
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14.133137
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-3.4065855
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LogD (pH = 7.4)
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-2.248765
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Log P
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0.013122227
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Molar Refractivity
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116.3708 cm3
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Polarizability
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40.238255 Å3
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Polar Surface Area
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73.71 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent