6-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 694318
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O2S/c1-10-17-12(8-14(22)18-10)11-2-4-20(5-3-11)15(23)13-9-21-6-7-24-16(21)19-13/h6-9,11H,2-5H2,1H3,(H,17,18,22)
• InChIKey: PLRJJVAPDXRYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8636278
• LogD (pH = 7.4): 1.8636599
• Log P: 1.863671
• 摩尔折射率: 101.983 cm^3
• 极化性: 33.5573 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2