2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase ID: 725464
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1(CC(=O)N(C(Cc2ncccc2C)C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CC(N(C(=O)Cn1[nH]c(=O)ccc1=O)C)Cc1ncccc1C
• InChI: InChI=1S/C16H20N4O3/c1-11-5-4-8-17-13(11)9-12(2)19(3)16(23)10-20-15(22)7-6-14(21)18-20/h4-8,12H,9-10H2,1-3H3,(H,18,21)
• InChIKey: XJBRZVRPYLQLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.422618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24583751
• LogD (pH = 7.4): -0.11889212
• Log P: -0.116609976
• Molar Refractivity: 85.3412 cm^3
• Polarizability: 32.306522 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.46
• LOG S: -1.12
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5