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

• ChemBase编号: 619906
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCc1nccs1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCc1nccs1
• InChI: InChI=1S/C13H17N5O2S/c1-17(2)10-7-13(20)18(16-8-10)9-11(19)14-4-3-12-15-5-6-21-12/h5-8H,3-4,9H2,1-2H3,(H,14,19)
• InChIKey: XSDSNDJFIXWXBZ-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-[2-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.793499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8098961
• LogD (pH = 7.4): -0.8095166
• Log P: -0.8095117
• 摩尔折射率: 81.2027 cm^3
• 极化性: 29.925295 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: -1.89
• LOG S: -1.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6