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

• ChemBase编号: 577197
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-5-16-20-14(10-24-16)17(23)21-7-4-6-12(9-21)13-8-15(22)19-11(2)18-13/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,22)
• InChIKey: YEJJAWVGCWAWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-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): 2.963694
• LogD (pH = 7.4): 2.9636967
• Log P: 2.9637074
• 摩尔折射率: 93.2516 cm^3
• 极化性: 35.10196 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4