2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 571669
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NCc1c(N2CCN(CC2)C)nccc1)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H26N6O3/c1-18(2)16(26)21-17(27)24(18)12-14(25)20-11-13-5-4-6-19-15(13)23-9-7-22(3)8-10-23/h4-6H,7-12H2,1-3H3,(H,20,25)(H,21,26,27)
• InChIKey: XFOWXSXUZUYHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.145424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2693634
• LogD (pH = 7.4): -0.58380455
• Log P: -0.27387586
• 摩尔折射率: 101.2014 cm^3
• 极化性: 38.25922 Å^3
• 极化表面积: 97.88 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: -0.7
• LOG S: -2.64
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 5