2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 596753
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H22N4O2S/c1-10(2)16-17-13(9-23-16)7-19(5)15(22)8-20-14(21)6-11(3)12(4)18-20/h6,9-10H,7-8H2,1-5H3
• InChIKey: YIFSKAGPHNVPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.587184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.271452
• LogD (pH = 7.4): 1.2720389
• Log P: 1.2720464
• 摩尔折射率: 90.3323 cm^3
• 极化性: 34.17834 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.39
• LOG S: -1.97
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5