2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 664943
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1ncncc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1ccncn1)C)c1ccccc1
• InChI: InChI=1S/C22H27N5O3/c1-3-4-12-26-13-14-27(22(30)21(26)29)19(17-8-6-5-7-9-17)20(28)25(2)15-18-10-11-23-16-24-18/h5-11,16,19H,3-4,12-15H2,1-2H3
• InChIKey: SESPKCWIXRBKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1066755
• LogD (pH = 7.4): 1.1066982
• Log P: 1.1066984
• 摩尔折射率: 112.3872 cm^3
• 极化性: 43.141872 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.63
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8