N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 587509
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12nc(cn1CCS2)CNC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H20N6O2S/c23-14(17-8-12-10-21-5-6-25-16(21)19-12)11-22-15(24)7-13(9-18-22)20-3-1-2-4-20/h7,9-10H,1-6,8,11H2,(H,17,23)
• InChIKey: OLQRDPSWRIFIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.348311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34681034
• LogD (pH = 7.4): -0.30530927
• Log P: -0.30475155
• 摩尔折射率: 97.3046 cm^3
• 极化性: 35.988472 Å^3
• 极化表面积: 82.83 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: -1.19
• LOG S: -2.12
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5