N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 341827
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: N1=C(C(=O)NCc2c(N3CCOCC3)nccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H19N5O3/c21-13-4-3-12(18-19-13)15(22)17-10-11-2-1-5-16-14(11)20-6-8-23-9-7-20/h1-2,5H,3-4,6-10H2,(H,17,22)(H,19,21)
• InChIKey: XQIXBNAGBLXRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.636984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72078323
• LogD (pH = 7.4): -0.077175505
• Log P: -0.05517036
• Molar Refractivity: 84.1535 cm^3
• Polarizability: 31.439934 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.21
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4