2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide

• ChemBase编号: 583728
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1c(oc(c1CNC(=O)Cn1c(=O)cc(cn1)N(C)C)C)c1sccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H19N5O3S/c1-11-13(20-17(25-11)14-5-4-6-26-14)9-18-15(23)10-22-16(24)7-12(8-19-22)21(2)3/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: DPQJNWZEOBXRHG-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-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.185768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24635795
• LogD (pH = 7.4): 0.24635853
• Log P: 0.24635918
• 摩尔折射率: 109.2963 cm^3
• 极化性: 36.98298 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.08
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6