N-[2-(dimethylamino)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 618114
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1(CC(=O)N(Cc2sc(cc2)C)CCN(C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CN(CCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-12-4-5-13(24-12)10-19(9-8-18(2)3)16(23)11-20-15(22)7-6-14(21)17-20/h4-7H,8-11H2,1-3H3,(H,17,21)
• InChIKey: VDACHJCKIAWFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.678676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.42409
• LogD (pH = 7.4): -0.66899645
• Log P: 0.42996812
• 摩尔折射率: 93.8262 cm^3
• 极化性: 35.245533 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 7