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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5084052
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.2134619
• LogD (pH = 7.4): -1.9096081
• Log P: -1.1968168
• Molar Refractivity: 97.8575 cm^3
• Polarizability: 35.322506 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -3.11
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6