2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 486237
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(=O)n(CC(=O)NC2CN(Cc3sccc3)CCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O2S/c21-15(12-20-8-3-6-17-16(20)22)18-13-4-1-7-19(10-13)11-14-5-2-9-23-14/h2-3,5-6,8-9,13H,1,4,7,10-12H2,(H,18,21)
• InChIKey: MEZVGPKJWHHLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.113082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9139454
• LogD (pH = 7.4): -0.14568585
• Log P: 0.5935499
• 摩尔折射率: 89.5118 cm^3
• 极化性: 34.0838 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5