N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 584772
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H18N4O3S/c1-11-14(9-21-18(22-11)13-3-5-20-6-4-13)12(2)23-19(24)17-16-15(10-27-17)25-7-8-26-16/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,24)
• InChIKey: FFNYUAPVHRHQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8572959
• LogD (pH = 7.4): 1.8599868
• Log P: 1.8600215
• 摩尔折射率: 111.4218 cm^3
• 极化性: 38.788834 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4