6-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 781007
• 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)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-17-12(7-14(22)18-10)11-3-2-4-20(8-11)15(23)13-9-21-5-6-24-16(21)19-13/h5-7,9,11H,2-4,8H2,1H3,(H,17,18,22)
• InChIKey: QZHOOWOSUZJSGO-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-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-3-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15196587
• LogD (pH = 7.4): 0.14710338
• Log P: 0.15206844
• 摩尔折射率: 102.6146 cm^3
• 极化性: 33.556408 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.66
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2