N-[2-(dimethylamino)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylbenzamide

• ChemBase编号: 622981
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=O)N(c2c(C(=O)N(CCN(C)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: CN(CCN(C(=O)c1ccccc1N1CCC(=O)NC1=O)C)C
• InChI: InChI=1S/C16H22N4O3/c1-18(2)10-11-19(3)15(22)12-6-4-5-7-13(12)20-9-8-14(21)17-16(20)23/h4-7H,8-11H2,1-3H3,(H,17,21,23)
• InChIKey: YIZQTNXPZKZRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.16
• LOG S: -2.97
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 87.3107 cm^3
• 极化性: 32.96891 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.124963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.869626
• LogD (pH = 7.4): -1.1143942
• Log P: -0.014936269