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

• ChemBase编号: 598359
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-11-13-4-2-3-5-14(13)16(24)22(20-11)10-15(23)18-8-12-9-21-6-7-25-17(21)19-12/h2-5,9H,6-8,10H2,1H3,(H,18,23)
• InChIKey: GHVDAZPCWYMECY-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-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.052203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.703776
• LogD (pH = 7.4): 0.7452766
• Log P: 0.74583477
• 摩尔折射率: 96.1048 cm^3
• 极化性: 35.94702 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.51
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4