N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 645870
• 分子式: C18H23N7O2S
• 平均质量: 401.48592
• 单一同位素质量: 401.16339401
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H23N7O2S/c1-13-22-25-11-14(21-18(25)28-13)5-6-19-16(26)12-24-17(27)9-15(10-20-24)23-7-3-2-4-8-23/h9-11H,2-8,12H2,1H3,(H,19,26)
• InChIKey: VOPWQWUGLWGVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.759586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3195639
• LogD (pH = 7.4): 0.3228412
• Log P: 0.32288316
• 摩尔折射率: 128.2789 cm^3
• 极化性: 39.485424 Å^3
• 极化表面积: 95.2 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: 0.05
• LOG S: -3.48
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6