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N-[(2,3-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
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ChemBase ID:
370912
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Molecular Formular:
C19H18N4O2
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Molecular Mass:
334.37182
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Monoisotopic Mass:
334.14297584
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SMILES and InChIs
SMILES:
n1c(c(C(=O)NCc2c(c(ccc2)C)C)cnc1c1cnccc1)O
Canonical SMILES:
O=C(c1cnc(nc1O)c1cccnc1)NCc1cccc(c1C)C
InChI:
InChI=1S/C19H18N4O2/c1-12-5-3-6-14(13(12)2)10-22-18(24)16-11-21-17(23-19(16)25)15-7-4-8-20-9-15/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
InChIKey:
ZDAHHCLWFADVPX-UHFFFAOYSA-N
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Cite this record
CBID:370912 http://www.chembase.cn/molecule-370912.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,3-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
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IUPAC Traditional name
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N-[(2,3-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
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Synonyms
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N-(2,3-dimethylbenzyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-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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10.747826
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.891952
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LogD (pH = 7.4)
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3.899642
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Log P
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3.899934
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Molar Refractivity
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106.941 cm3
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Polarizability
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36.326855 Å3
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Polar Surface Area
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88.0 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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2
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Log P
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3.23
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LOG S
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-4.4
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Polar Surface Area
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88.0 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