4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 534272
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-11-8-13(9-12(2)17-11)20-4-6-21(7-5-20)15(22)14-10-19(3)16(23)18-14/h8-9,14H,4-7,10H2,1-3H3,(H,18,23)
• InChIKey: AMKCFKFJDUXEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.169805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6620774
• LogD (pH = 7.4): -2.3627493
• Log P: -0.7506738
• 摩尔折射率: 86.8839 cm^3
• 极化性: 32.80326 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.06
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2