1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 489318
• Molecular Formular: C10H16N4O4S
• Molecular Mass: 288.32344
• Monoisotopic Mass: 288.08922601
• SMILES: n1c(C(=O)NCCN(S(=O)(=O)C)C)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H16N4O4S/c1-13(19(3,17)18)7-6-11-10(16)8-4-5-9(15)14(2)12-8/h4-5H,6-7H2,1-3H3,(H,11,16)
• InChIKey: YUHRZHOVRNNHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-6-oxopyridazine-3-carboxamide
• Synonyms: 1-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9563164
• LogD (pH = 7.4): -1.9563164
• Log P: -1.9563162
• Molar Refractivity: 69.7392 cm^3
• Polarizability: 26.8128 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.65
• LOG S: -1.2
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4