6-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 864965
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O2S/c1-9-15(23-11(3)17-9)16(22)20-6-4-5-12(8-20)13-7-14(21)19-10(2)18-13/h7,12H,4-6,8H2,1-3H3,(H,18,19,21)
• InChIKey: JPLVCOYXAWRVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8816082
• LogD (pH = 7.4): 1.8816979
• Log P: 1.8817098
• 摩尔折射率: 88.7713 cm^3
• 极化性: 33.194786 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.32
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2