2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 640521
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H19N3O4S/c1-10-18-12(8-14(21)19-10)11-2-4-20(5-3-11)17(22)16-15-13(9-25-16)23-6-7-24-15/h8-9,11H,2-7H2,1H3,(H,18,19,21)
• InChIKey: JHVLQFVCSHIFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3306022
• LogD (pH = 7.4): 0.32571164
• Log P: 0.33067036
• 摩尔折射率: 93.4783 cm^3
• 极化性: 34.902122 Å^3
• 极化表面积: 80.23 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: 0.17
• LOG S: -3.29
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 2