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2-(methylsulfanyl)-5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-3,4-dihydropyrimidin-4-one
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ChemBase ID:
321955
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Molecular Formular:
C20H21N3O2S
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Molecular Mass:
367.46464
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Monoisotopic Mass:
367.13544793
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)c(=O)[nH]c(nc1)SC
Canonical SMILES:
C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cnc([nH]c1=O)SC)c1ccccc1
InChI:
InChI=1S/C20H21N3O2S/c1-3-8-15-11-7-12-17(14-9-5-4-6-10-14)23(15)19(25)16-13-21-20(26-2)22-18(16)24/h3-7,9-10,12-13,15,17H,1,8,11H2,2H3,(H,21,22,24)/t15-,17+/m1/s1
InChIKey:
ASOKEVJYYZWDIU-WBVHZDCISA-N
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Cite this record
CBID:321955 http://www.chembase.cn/molecule-321955.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(methylsulfanyl)-5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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2-(methylsulfanyl)-5-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-3H-pyrimidin-4-one
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Synonyms
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5-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-(methylthio)pyrimidin-4(3H)-one
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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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8.451144
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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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3.6003287
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LogD (pH = 7.4)
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3.5681555
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Log P
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3.6007595
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Molar Refractivity
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105.9342 cm3
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Polarizability
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40.15719 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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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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3
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H Donor
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1
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Log P
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2.87
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LOG S
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-4.33
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Polar Surface Area
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66.06 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