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N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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ChemBase ID:
510025
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Molecular Formular:
C19H22N6O
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Molecular Mass:
350.41758
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Monoisotopic Mass:
350.18550935
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SMILES and InChIs
SMILES:
n1c(nn2c1nccc2)C(=O)NCC1(CCN(CC1)C)c1ccccc1
Canonical SMILES:
CN1CCC(CC1)(CNC(=O)c1nn2c(n1)nccc2)c1ccccc1
InChI:
InChI=1S/C19H22N6O/c1-24-12-8-19(9-13-24,15-6-3-2-4-7-15)14-21-17(26)16-22-18-20-10-5-11-25(18)23-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,21,26)
InChIKey:
PPILTJZTWRGECY-UHFFFAOYSA-N
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Cite this record
CBID:510025 http://www.chembase.cn/molecule-510025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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IUPAC Traditional name
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N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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Synonyms
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N-[(1-methyl-4-phenylpiperidin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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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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12.769923
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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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LogD (pH = 5.5)
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-1.0341963
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LogD (pH = 7.4)
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0.66556317
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Log P
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2.155427
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Molar Refractivity
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112.0031 cm3
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Polarizability
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37.648674 Å3
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Polar Surface Area
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75.42 Å2
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Rotatable Bonds
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4
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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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1.16
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LOG S
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-2.75
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Polar Surface Area
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75.42 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