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2-methyl-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyrimidine-5-carboxamide
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ChemBase ID:
410293
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Molecular Formular:
C19H21N3O2
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Molecular Mass:
323.38894
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Monoisotopic Mass:
323.16337693
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(nc1)C)C(=O)N(CC(C)C)CC#Cc1ccccc1
Canonical SMILES:
CC(CN(C(=O)c1cnc([nH]c1=O)C)CC#Cc1ccccc1)C
InChI:
InChI=1S/C19H21N3O2/c1-14(2)13-22(11-7-10-16-8-5-4-6-9-16)19(24)17-12-20-15(3)21-18(17)23/h4-6,8-9,12,14H,11,13H2,1-3H3,(H,20,21,23)
InChIKey:
TXHPTXGMUQMLDL-UHFFFAOYSA-N
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Cite this record
CBID:410293 http://www.chembase.cn/molecule-410293.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyrimidine-5-carboxamide
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IUPAC Traditional name
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2-methyl-N-(2-methylpropyl)-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3H-pyrimidine-5-carboxamide
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Synonyms
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N-isobutyl-2-methyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyrimidine-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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9.010562
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.161068
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LogD (pH = 7.4)
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2.151883
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Log P
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2.1611888
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Molar Refractivity
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91.0283 cm3
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Polarizability
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35.33501 Å3
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Polar Surface Area
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61.77 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.21
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LOG S
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-2.6
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Polar Surface Area
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66.06 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent