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

• ChemBase编号: 383270
• 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)N(C1CCCCC1)C)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H28N6O3/c1-12(22-16(26)11-25-17(27)10-21-19(25)28)15-9-20-18(23-13(15)2)24(3)14-7-5-4-6-8-14/h9,12,14H,4-8,10-11H2,1-3H3,(H,21,28)(H,22,26)
• InChIKey: VVDORBLFHBBBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.621002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5944786
• LogD (pH = 7.4): 0.6030442
• Log P: 0.6031807
• 摩尔折射率: 104.4223 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6