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N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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ChemBase ID:
450083
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Molecular Formular:
C15H16N6O2
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Molecular Mass:
312.32654
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Monoisotopic Mass:
312.13347378
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SMILES and InChIs
SMILES:
n1c(nn2c1nccc2)C(=O)NCCCn1c(=O)cccc1C
Canonical SMILES:
O=C(c1nn2c(n1)nccc2)NCCCn1c(C)cccc1=O
InChI:
InChI=1S/C15H16N6O2/c1-11-5-2-6-12(22)20(11)9-3-7-16-14(23)13-18-15-17-8-4-10-21(15)19-13/h2,4-6,8,10H,3,7,9H2,1H3,(H,16,23)
InChIKey:
ZLGQFPDCZRGJHJ-UHFFFAOYSA-N
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Cite this record
CBID:450083 http://www.chembase.cn/molecule-450083.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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IUPAC Traditional name
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N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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Synonyms
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N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl][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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12.775888
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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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0.5946445
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LogD (pH = 7.4)
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0.5946428
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Log P
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0.5946445
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Molar Refractivity
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98.8984 cm3
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Polarizability
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30.99824 Å3
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Polar Surface Area
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92.49 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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-0.32
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LOG S
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-2.52
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Polar Surface Area
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94.18 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