N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 749909
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(nc(nc1)N1CCCCCCC1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H28N6O3/c1-13(22-16(26)12-25-17(27)11-21-19(25)28)15-10-20-18(23-14(15)2)24-8-6-4-3-5-7-9-24/h10,13H,3-9,11-12H2,1-2H3,(H,21,28)(H,22,26)
• InChIKey: GWUSSUYGQRTUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.621001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53471255
• LogD (pH = 7.4): 0.54327714
• Log P: 0.54341364
• 摩尔折射率: 104.7521 cm^3
• 极化性: 39.462627 Å^3
• 极化表面积: 107.53 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: 2
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5