N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

• ChemBase编号: 634688
• 分子式: C13H17N5O5
• 平均质量: 323.30458
• 单一同位素质量: 323.12296867
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1c(=O)[nH]c(=O)[nH]c1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H17N5O5/c1-2-3-18-11(21)8(16-13(18)23)4-9(19)14-5-7-6-15-12(22)17-10(7)20/h6,8H,2-5H2,1H3,(H,14,19)(H,16,23)(H2,15,17,20,22)
• InChIKey: BRXNXGZNQBRHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.661109
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2254925
• LogD (pH = 7.4): -2.2278101
• Log P: -2.225463
• 摩尔折射率: 76.3034 cm^3
• 极化性: 29.28323 Å^3
• 极化表面积: 136.71 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: 4
• Log P: -1.65
• LOG S: -1.46
• 极化表面积: 144.23 Å^2
• 可自由旋转的化学键: 6