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2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxylic acid

ChemBase ID: 340378
Molecular Formular: C17H21N5O4
Molecular Mass: 359.37974
Monoisotopic Mass: 359.15935418
SMILES and InChIs

SMILES:
c1c(N2CC(OCC2)CCNc2c(C(=O)O)cccn2)cnn(c1=O)C
Canonical SMILES:
OC(=O)c1cccnc1NCCC1OCCN(C1)c1cnn(c(=O)c1)C
InChI:
InChI=1S/C17H21N5O4/c1-21-15(23)9-12(10-20-21)22-7-8-26-13(11-22)4-6-19-16-14(17(24)25)3-2-5-18-16/h2-3,5,9-10,13H,4,6-8,11H2,1H3,(H,18,19)(H,24,25)
InChIKey:
JWRQYHXQMOLXEX-UHFFFAOYSA-N

Cite this record

CBID:340378 http://www.chembase.cn/molecule-340378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxylic acid
IUPAC Traditional name
2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxylic acid
Synonyms
2-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.5084052  H Acceptors
H Donor LogD (pH = 5.5) -1.2134619 
LogD (pH = 7.4) -1.9096081  Log P -1.1968168 
Molar Refractivity 97.8575 cm3 Polarizability 35.322506 Å3
Polar Surface Area 107.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.51  LOG S -3.11 
Polar Surface Area 109.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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