5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 750433
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1nc(C)cnc1C)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-12-10-21-13(2)16(22-12)25-8-5-14(6-9-25)19(15-4-3-7-20-11-15)17(26)23-18(27)24-19/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H2,23,24,26,27)
• InChIKey: KXWGVYIIKIVZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.771563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08698911
• LogD (pH = 7.4): 0.1422628
• Log P: 0.14487454
• 摩尔折射率: 99.1621 cm^3
• 极化性: 37.62615 Å^3
• 极化表面积: 100.11 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: 2
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 3