N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase编号: 652380
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)N(c2c(C(=O)NCCc3nc(cc(n3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-11-13(2)22-16(21-12)7-9-20-18(26)14-5-3-4-6-15(14)24-10-8-17(25)23-19(24)27/h3-6,11H,7-10H2,1-2H3,(H,20,26)(H,23,25,27)
• InChIKey: WJDGVWQNOMRAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.12377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65981674
• LogD (pH = 7.4): 0.6604893
• Log P: 0.6605803
• 摩尔折射率: 99.0649 cm^3
• 极化性: 37.26689 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.4
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5