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

• ChemBase编号: 725464
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.422618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24583751
• LogD (pH = 7.4): -0.11889212
• Log P: -0.116609976
• 摩尔折射率: 85.3412 cm^3
• 极化性: 32.306522 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.12
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5