5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 744317
• 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(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1cccnc1N)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c20-16-13(3-1-8-22-16)12-25-9-5-14(6-10-25)19(15-4-2-7-21-11-15)17(26)23-18(27)24-19/h1-4,7-8,11,14H,5-6,9-10,12H2,(H2,20,22)(H2,23,24,26,27)
• InChIKey: JWXIZXHEQSJQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.795357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3496847
• LogD (pH = 7.4): -0.51914746
• Log P: 0.0014527991
• 摩尔折射率: 100.9505 cm^3
• 极化性: 38.336166 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.19
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4