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

• ChemBase编号: 623872
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12nc(CC(=O)N3CC(c4nc(nc(c4)O)C)CCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H19N5O2S/c1-11-18-14(8-15(23)19-11)12-3-2-4-21(9-12)16(24)7-13-10-22-5-6-25-17(22)20-13/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,19,23)
• InChIKey: QFYCPFAOKODABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-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)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0726776
• LogD (pH = 7.4): 2.085916
• Log P: 2.0860984
• 摩尔折射率: 105.8804 cm^3
• 极化性: 35.582348 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: 1.0
• LOG S: -2.66
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3