5-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 820720
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2nc(cc(n2)C)C)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H24N6O3/c1-11-9-12(2)19-16(18-11)23-7-5-22(6-8-23)14(24)10-13-15(25)21(4)17(26)20(13)3/h9,13H,5-8,10H2,1-4H3
• InChIKey: ZNFVHQOFEBAZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.180958
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7907252
• LogD (pH = 7.4): -0.6808532
• Log P: -0.6792507
• 摩尔折射率: 95.3263 cm^3
• 极化性: 35.73341 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3