2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 686866
• 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)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-22(2)14-8-18(25)23(20-9-14)11-16(24)19-10-17-21-15(12-26-17)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,19,24)
• InChIKey: CEWYHLFABYMDIU-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.129135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9865327
• LogD (pH = 7.4): 0.9865503
• Log P: 0.9865512
• 摩尔折射率: 101.2675 cm^3
• 极化性: 38.939865 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: 0.14
• LOG S: -3.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6