2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 542663
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N6O3/c1-10(21-14(24)9-23-15(25)8-20-17(23)26)13-7-19-16(22-11(13)2)12-3-5-18-6-4-12/h3-7,10H,8-9H2,1-2H3,(H,20,26)(H,21,24)
• InChIKey: WTAMGRVJNYFSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.838917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.559734
• LogD (pH = 7.4): -0.55705595
• Log P: -0.5570059
• 摩尔折射率: 102.2877 cm^3
• 极化性: 35.522625 Å^3
• 极化表面积: 117.18 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: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.34
• 极化表面积: 117.18 Å^2
• 可自由旋转的化学键: 5