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1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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ChemBase ID:
398981
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Molecular Formular:
C13H15N5O3
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Molecular Mass:
289.2899
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Monoisotopic Mass:
289.11748937
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SMILES and InChIs
SMILES:
c1(=O)n(c(=O)cc(n1C)C(=O)NCc1ncc(nc1)C)C
Canonical SMILES:
Cc1ncc(nc1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
InChI:
InChI=1S/C13H15N5O3/c1-8-5-15-9(6-14-8)7-16-12(20)10-4-11(19)18(3)13(21)17(10)2/h4-6H,7H2,1-3H3,(H,16,20)
InChIKey:
ZRKCEZDVFAXANO-UHFFFAOYSA-N
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Cite this record
CBID:398981 http://www.chembase.cn/molecule-398981.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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IUPAC Traditional name
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1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxopyrimidine-4-carboxamide
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Synonyms
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1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-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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14.33039
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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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-1.8616239
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LogD (pH = 7.4)
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-1.8616089
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Log P
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-1.8616086
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Molar Refractivity
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74.155 cm3
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Polarizability
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27.794987 Å3
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Polar Surface Area
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95.5 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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-0.87
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LOG S
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-1.88
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Polar Surface Area
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98.88 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