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

• ChemBase编号: 489755
• 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)NCCc3ncccc3C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-5-4-10-20-15(13)8-11-21-18(25)14-6-2-3-7-16(14)23-12-9-17(24)22-19(23)26/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: DEEAYGZUDWPPCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9502731
• LogD (pH = 7.4): 1.0794202
• Log P: 1.0814499
• 摩尔折射率: 96.069 cm^3
• 极化性: 36.37169 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: 0.79
• LOG S: -1.15
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5