N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 327209
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(=O)[nH]n1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-11-4-5-12(22-11)10-19(9-8-18(2)3)15(21)13-6-7-14(20)17-16-13/h4-7H,8-10H2,1-3H3,(H,17,20)
• InChIKey: HBQHOMWRLGVDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.721062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2479976
• LogD (pH = 7.4): 0.50581104
• Log P: 1.42541
• 摩尔折射率: 88.4258 cm^3
• 极化性: 32.890083 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6