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

• ChemBase编号: 655037
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N(c2c(C(=O)N(CCn3nccc3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCN(C(=O)c1ccccc1N1CCC(=O)NC1=O)CCn1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-2-21(12-13-22-10-5-9-19-22)17(25)14-6-3-4-7-15(14)23-11-8-16(24)20-18(23)26/h3-7,9-10H,2,8,11-13H2,1H3,(H,20,24,26)
• InChIKey: JAYAVWRWARHSMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5526744
• LogD (pH = 7.4): 0.5527254
• Log P: 0.5528081
• 摩尔折射率: 107.0326 cm^3
• 极化性: 36.02244 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6