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

• ChemBase编号: 330085
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc(sc1C)C)C(NC(=O)Cn1c(=O)cc(cn1)N(C)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C15H21N5O2S/c1-9(15-10(2)23-11(3)18-15)17-13(21)8-20-14(22)6-12(7-16-20)19(4)5/h6-7,9H,8H2,1-5H3,(H,17,21)
• InChIKey: NLPMBTUVDRZQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.045326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29615292
• LogD (pH = 7.4): 0.29942793
• Log P: 0.29947075
• 摩尔折射率: 90.645 cm^3
• 极化性: 33.42451 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.7
• LOG S: -2.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5