2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 689428
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(=O)n(CC(=O)NC2CCN(CC2)C2CCSCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H24N4O2S/c21-15(12-20-7-1-6-17-16(20)22)18-13-2-8-19(9-3-13)14-4-10-23-11-5-14/h1,6-7,13-14H,2-5,8-12H2,(H,18,21)
• InChIKey: IIZPAELJBZBDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.350184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0116363
• LogD (pH = 7.4): -2.6654406
• Log P: -0.64854723
• 摩尔折射率: 92.6832 cm^3
• 极化性: 35.52201 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4