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N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

ChemBase ID: 340020
Molecular Formular: C17H19N5O3
Molecular Mass: 341.36446
Monoisotopic Mass: 341.14878949
SMILES and InChIs

SMILES:
c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc(nc(c1)O)C
Canonical SMILES:
O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1cc(O)nc(n1)C
InChI:
InChI=1S/C17H19N5O3/c1-11-19-12(10-16(24)20-11)6-8-18-15(23)7-9-22-14-5-3-2-4-13(14)21-17(22)25/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,25)(H,19,20,24)
InChIKey:
BOUXNUDNAHKIBN-UHFFFAOYSA-N

Cite this record

CBID:340020 http://www.chembase.cn/molecule-340020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
IUPAC Traditional name
N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
Synonyms
N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.957302  H Acceptors
H Donor LogD (pH = 5.5) 1.7119837 
LogD (pH = 7.4) 1.7119849  Log P 1.7119968 
Molar Refractivity 92.9865 cm3 Polarizability 34.403736 Å3
Polar Surface Area 107.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.99  LOG S -2.15 
Polar Surface Area 112.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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