1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 343586
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12nc(CC(=O)N3CCC(c4cc(ncn4)O)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O2S/c22-14-8-13(17-10-18-14)11-1-3-20(4-2-11)15(23)7-12-9-21-5-6-24-16(21)19-12/h5-6,8-11H,1-4,7H2,(H,17,18,22)
• InChIKey: FJKHRAPUZDSYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 6-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2122006
• LogD (pH = 7.4): 1.2255198
• Log P: 1.225713
• 摩尔折射率: 101.41 cm^3
• 极化性: 33.825584 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.62
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3