2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide

• ChemBase编号: 449576
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C18H19N5O2S/c1-22(2)13-9-18(25)23(21-10-13)12-17(24)20-11-14-6-7-16(26-14)15-5-3-4-8-19-15/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: KTUQWWSRJOFPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{[5-(2-pyridinyl)-2-thienyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.002102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9437568
• LogD (pH = 7.4): 0.94647217
• Log P: 0.94650704
• 摩尔折射率: 101.2492 cm^3
• 极化性: 38.93333 Å^3
• 极化表面积: 77.9 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: 0.2
• LOG S: -3.37
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6