1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 695263
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-17-14(8-15(21)18-10)12-3-5-20(6-4-12)16(22)7-13-9-23-11(2)19-13/h8-9,12H,3-7H2,1-2H3,(H,17,18,21)
• InChIKey: LEFYBBRDRCOEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-methyl-6-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-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): 1.8236655
• LogD (pH = 7.4): 1.8250186
• Log P: 1.8250467
• 摩尔折射率: 88.2291 cm^3
• 极化性: 33.46354 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: -0.19
• LOG S: -2.77
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3