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1-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
320359
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Molecular Formular:
C17H23N5O3
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Molecular Mass:
345.39622
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Monoisotopic Mass:
345.18008962
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SMILES and InChIs
SMILES:
[nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
Canonical SMILES:
CCc1cn[nH]c1C1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChI:
InChI=1S/C17H23N5O3/c1-3-12-7-18-20-15(12)13-5-4-6-21(9-13)14(23)10-22-8-11(2)16(24)19-17(22)25/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,20)(H,19,24,25)
InChIKey:
HVTWWJXUARNHII-UHFFFAOYSA-N
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Cite this record
CBID:320359 http://www.chembase.cn/molecule-320359.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-{2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
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Synonyms
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1-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione
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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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10.001403
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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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0.29914567
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LogD (pH = 7.4)
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0.2982204
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Log P
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0.29929575
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Molar Refractivity
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92.8942 cm3
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Polarizability
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34.834335 Å3
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Polar Surface Area
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98.4 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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4
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H Donor
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2
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Log P
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0.86
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LOG S
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-2.45
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Polar Surface Area
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103.85 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