2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 533749
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C15H20N6O3/c22-13(8-11-14(23)20-15(24)19-11)16-4-3-10-7-12(18-9-17-10)21-5-1-2-6-21/h7,9,11H,1-6,8H2,(H,16,22)(H2,19,20,23,24)
• InChIKey: LKXVLYGDJJMOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxo-4-imidazolidinyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.616691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9437664
• LogD (pH = 7.4): -0.8822702
• Log P: -0.8787885
• 摩尔折射率: 86.0315 cm^3
• 极化性: 32.222153 Å^3
• 极化表面积: 116.32 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: 3
• Log P: -1.96
• LOG S: -1.26
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 6