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

• ChemBase编号: 823931
• 分子式: C21H19N5O2S
• 平均质量: 405.47286
• 单一同位素质量: 405.12594587
• SMILES: n12c(C(=O)N3CC(c4cc(ncn4)O)CCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2S/c27-19-9-16(22-13-23-19)15-7-4-8-25(10-15)20(28)18-12-29-21-24-17(11-26(18)21)14-5-2-1-3-6-14/h1-3,5-6,9,11-13,15H,4,7-8,10H2,(H,22,23,27)
• InChIKey: JVKWYCWQUHMWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9670808
• LogD (pH = 7.4): 2.968641
• Log P: 2.9686816
• 摩尔折射率: 122.2183 cm^3
• 极化性: 42.65783 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: 1.53
• LOG S: -3.46
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3