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

• ChemBase编号: 639505
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(c2c(C(=O)NCCCn3c(ncc3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C19H23N5O3/c1-2-16-20-10-13-23(16)11-5-9-21-18(26)14-6-3-4-7-15(14)24-12-8-17(25)22-19(24)27/h3-4,6-7,10,13H,2,5,8-9,11-12H2,1H3,(H,21,26)(H,22,25,27)
• InChIKey: NJSSDOAUYGSXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46124318
• LogD (pH = 7.4): 0.33512425
• Log P: 0.53323036
• 摩尔折射率: 100.2684 cm^3
• 极化性: 37.786045 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7