1-{4-[6-oxo-2-(pyridin-2-yl)-1,6-dihydropyrimidin-4-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 382604
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: n1c([nH]c(=O)cc1C1CCN(C(=O)C(=O)c2sccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(C(=O)c1cccs1)N1CCC(CC1)c1cc(=O)[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C20H18N4O3S/c25-17-12-15(22-19(23-17)14-4-1-2-8-21-14)13-6-9-24(10-7-13)20(27)18(26)16-5-3-11-28-16/h1-5,8,11-13H,6-7,9-10H2,(H,22,23,25)
• InChIKey: VTROYBVTARBHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-oxo-2-(pyridin-2-yl)-1,6-dihydropyrimidin-4-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[6-oxo-2-(pyridin-2-yl)-1H-pyrimidin-4-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 6-{1-[oxo(2-thienyl)acetyl]piperidin-4-yl}-2-pyridin-2-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.755428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6987005
• LogD (pH = 7.4): 1.682972
• Log P: 1.699549
• 摩尔折射率: 105.604 cm^3
• 极化性: 39.493053 Å^3
• 极化表面积: 91.73 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: 0.31
• LOG S: -3.65
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4