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5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
340158
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Molecular Formular:
C19H21N5O3
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Molecular Mass:
367.40174
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Monoisotopic Mass:
367.16443956
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
Canonical SMILES:
O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C19H21N5O3/c1-11-13(18(26)23-19(27)20-11)9-16(25)24-8-4-5-12(10-24)17-21-14-6-2-3-7-15(14)22-17/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,21,22)(H2,20,23,26,27)
InChIKey:
OXFGOXCHZXFRSO-UHFFFAOYSA-N
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Cite this record
CBID:340158 http://www.chembase.cn/molecule-340158.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
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Synonyms
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5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione
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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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9.930796
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.14340575
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LogD (pH = 7.4)
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0.33751145
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Log P
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0.34200117
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Molar Refractivity
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99.0209 cm3
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Polarizability
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38.679146 Å3
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Polar Surface Area
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107.19 Å2
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Rotatable Bonds
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3
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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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3
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Log P
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1.8
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LOG S
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-3.42
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Polar Surface Area
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114.71 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent