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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

ChemBase ID: 340158
Molecular Formular: C19H21N5O3
Molecular Mass: 367.40174
Monoisotopic Mass: 367.16443956
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

Cite this record

CBID:340158 http://www.chembase.cn/molecule-340158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13831475 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.930796  H Acceptors
H Donor LogD (pH = 5.5) 0.14340575 
LogD (pH = 7.4) 0.33751145  Log P 0.34200117 
Molar Refractivity 99.0209 cm3 Polarizability 38.679146 Å3
Polar Surface Area 107.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.8  LOG S -3.42 
Polar Surface Area 114.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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