2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 472948
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(=O)n(CC(=O)NCC(=O)N2CCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C12H16N4O3/c17-10(9-16-7-3-4-13-12(16)19)14-8-11(18)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,14,17)
• InChIKey: YABHESPRDRVZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.582575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0038235
• LogD (pH = 7.4): -2.003826
• Log P: -2.0038233
• 摩尔折射率: 68.0202 cm^3
• 极化性: 25.587585 Å^3
• 极化表面积: 82.08 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: -1.07
• LOG S: -1.52
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4