6-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 549204
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(CC1)c1ncnc(c1)O)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-14-19-10(2)15(23-14)16(22)20-6-4-11(5-7-20)12-8-13(21)18-9-17-12/h8-9,11H,3-7H2,1-2H3,(H,17,18,21)
• InChIKey: JKLUKTBDDWTMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7858223
• LogD (pH = 7.4): 1.7858742
• Log P: 1.7858953
• 摩尔折射率: 88.9278 cm^3
• 极化性: 33.268135 Å^3
• 极化表面积: 79.21 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: -0.49
• LOG S: -2.52
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3