2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 577299
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12=NCCn1c(CC(=O)NC(c1nc(sc1)C)C)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NC(c1csc(n1)C)C
• InChI: InChI=1S/C13H16N4OS2/c1-8(11-7-19-9(2)16-11)15-12(18)5-10-6-20-13-14-3-4-17(10)13/h6-8H,3-5H2,1-2H3,(H,15,18)
• InChIKey: HTANEFIIANRCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.169914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10985253
• LogD (pH = 7.4): 0.5056665
• Log P: 0.5235258
• 摩尔折射率: 82.0178 cm^3
• 极化性: 30.942478 Å^3
• 极化表面积: 57.59 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.85
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4