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

• ChemBase编号: 555335
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1cccnc1N)c1ccccn1
• InChI: InChI=1S/C19H22N6O2/c20-16-13(4-3-9-22-16)12-25-10-6-14(7-11-25)19(15-5-1-2-8-21-15)17(26)23-18(27)24-19/h1-5,8-9,14H,6-7,10-12H2,(H2,20,22)(H2,23,24,26,27)
• InChIKey: ZITOZKKOGGFMFZ-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-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.753965
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8797165
• LogD (pH = 7.4): -0.08987125
• Log P: 0.38562506
• 摩尔折射率: 100.5785 cm^3
• 极化性: 38.337353 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