N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase编号: 469497
• 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)NCCn3c(c(nc3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C18H21N5O3/c1-12-13(2)22(11-20-12)10-8-19-17(25)14-5-3-4-6-15(14)23-9-7-16(24)21-18(23)26/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H,21,24,26)
• InChIKey: IOQWZGKPWHCSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• 别名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9820194
• LogD (pH = 7.4): -0.18474405
• Log P: -0.019398449
• 摩尔折射率: 96.0766 cm^3
• 极化性: 35.879715 Å^3
• 极化表面积: 96.33 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: -1.08
• LOG S: -2.18
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5