2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase编号: 476544
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1(c(snn1)CNC(=O)Cn1c(=O)nccc1)C(C)C
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H15N5O2S/c1-8(2)11-9(20-16-15-11)6-14-10(18)7-17-5-3-4-13-12(17)19/h3-5,8H,6-7H2,1-2H3,(H,14,18)
• InChIKey: HQPQKNNAHSZYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.181311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2925281
• LogD (pH = 7.4): 0.29252818
• Log P: 0.29252884
• 摩尔折射率: 75.2666 cm^3
• 极化性: 27.888077 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.6
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5