2-methyl-6-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 741048
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-19-15(11-17(22)20-12)13-7-9-21(10-8-13)18(23)14-5-3-4-6-16(14)24-2/h3-6,11,13H,7-10H2,1-2H3,(H,19,20,22)
• InChIKey: PPJQYEHMGGYXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[2-(methylthio)benzoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2268407
• LogD (pH = 7.4): 3.226842
• Log P: 3.2268527
• 摩尔折射率: 97.6595 cm^3
• 极化性: 36.70662 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3