2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase编号: 584780
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)N(c2c(C(=O)NC(c3ccncc3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C19H20N4O3/c1-2-15(13-7-10-20-11-8-13)21-18(25)14-5-3-4-6-16(14)23-12-9-17(24)22-19(23)26/h3-8,10-11,15H,2,9,12H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: FCUUWQAJYLFCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-(1-pyridin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0804391
• LogD (pH = 7.4): 1.1869648
• Log P: 1.1886413
• 摩尔折射率: 95.7934 cm^3
• 极化性: 36.44319 Å^3
• 极化表面积: 91.4 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: -0.41
• LOG S: -1.43
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5