4-(pyrimidin-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 826154
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)c2c(cs1)OCCO2
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1scc2c1OCCO2)c1ncccn1
• InChI: InChI=1S/C16H16N4O5S/c21-14(13-12-11(9-26-13)24-6-7-25-12)20-5-4-19(8-10(20)15(22)23)16-17-2-1-3-18-16/h1-3,9-10H,4-8H2,(H,22,23)
• InChIKey: IFWWWUMYBSUKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrimidin-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-(pyrimidin-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine-2-carboxylic acid
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8889117
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1668618
• LogD (pH = 7.4): -2.5102642
• Log P: 0.31339437
• 摩尔折射率: 91.7659 cm^3
• 极化性: 34.31208 Å^3
• 极化表面积: 105.09 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 3