N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 566278
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)Nc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)NC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-27-17-6-4-5-15(11-17)21-18(25)14-24-19(26)12-16(13-20-24)23-9-7-22(2)8-10-23/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,21,25)
• InChIKey: ZMNNIRUHCORNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetamide
• Synonyms: N-(3-ethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1(6H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676581
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7725265
• LogD (pH = 7.4): -0.029468374
• Log P: 0.5608679
• Molar Refractivity: 106.1756 cm^3
• Polarizability: 39.06159 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.85
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6