2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 518973
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NC1CN(CC1)CCC
• Canonical SMILES: CCCN1CCC(C1)NC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-2-5-16-6-3-10(8-16)14-12(19)9-17-7-4-11(18)15-13(17)20/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,14,19)(H,15,18,20)
• InChIKey: QLGGLKQSCGUAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(1-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(1-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.788722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9490595
• LogD (pH = 7.4): -2.2605648
• Log P: -1.1557589
• 摩尔折射率: 73.5278 cm^3
• 极化性: 28.192673 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.79
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5