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N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
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ChemBase ID:
321428
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Molecular Formular:
C19H24N4O3
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Molecular Mass:
356.41886
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Monoisotopic Mass:
356.18484065
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
Canonical SMILES:
CN(C(=O)c1c[nH]c(=O)[nH]c1=O)CC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C19H24N4O3/c1-22(18(25)16-11-20-19(26)21-17(16)24)12-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H2,20,21,24,26)
InChIKey:
CLMKFZJWJOCPSG-UHFFFAOYSA-N
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Cite this record
CBID:321428 http://www.chembase.cn/molecule-321428.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
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IUPAC Traditional name
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N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
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Synonyms
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N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
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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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9.28301
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.6096604
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LogD (pH = 7.4)
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-1.0208168
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Log P
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-0.018783493
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Molar Refractivity
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98.5409 cm3
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Polarizability
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37.733925 Å3
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Polar Surface Area
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81.75 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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4
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H Donor
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2
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Log P
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0.5
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LOG S
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-2.23
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Polar Surface Area
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89.27 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