N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thian-4-yl)acetamide

• ChemBase ID: 518439
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H24N4O2S/c1-18(13-4-8-23-9-5-13)16(22)12-20-15(21)10-14(11-17-20)19-6-2-3-7-19/h10-11,13H,2-9,12H2,1H3
• InChIKey: ZHWZXXLRVDLEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thian-4-yl)acetamide
• IUPAC Traditional name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(thian-4-yl)acetamide
• Synonyms: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615418
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.02082333
• LogD (pH = 7.4): -0.020823065
• Log P: -0.02082306
• Molar Refractivity: 94.2461 cm^3
• Polarizability: 35.141 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.06
• LOG S: -3.02
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4