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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
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ChemBase ID:
340378
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Molecular Formular:
C17H21N5O4
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Molecular Mass:
359.37974
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Monoisotopic Mass:
359.15935418
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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
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Cite this record
CBID:340378 http://www.chembase.cn/molecule-340378.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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2-({2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}amino)pyridine-3-carboxylic acid
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Synonyms
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2-({2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}amino)nicotinic acid
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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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2.5084052
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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-1.2134619
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LogD (pH = 7.4)
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-1.9096081
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Log P
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-1.1968168
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Molar Refractivity
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97.8575 cm3
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Polarizability
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35.322506 Å3
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Polar Surface Area
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107.36 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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1.51
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LOG S
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-3.11
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Polar Surface Area
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109.58 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent