5-(pyridin-2-yl)-5-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 761162
• 分子式: C16H18N8O3
• 平均质量: 370.36592
• 单一同位素质量: 370.15018648
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(C(=O)Cn2nnnc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)Cn1cnnn1)c1ccccn1
• InChI: InChI=1S/C16H18N8O3/c25-13(9-24-10-18-21-22-24)23-7-4-11(5-8-23)16(12-3-1-2-6-17-12)14(26)19-15(27)20-16/h1-3,6,10-11H,4-5,7-9H2,(H2,19,20,26,27)
• InChIKey: ZDLUHJWVZDRHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-2-yl)-5-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-2-yl)-5-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-pyridin-2-yl-5-[1-(1H-tetrazol-1-ylacetyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.68272
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5076783
• LogD (pH = 7.4): -1.5036273
• Log P: -1.5013133
• 摩尔折射率: 104.3556 cm^3
• 极化性: 34.850056 Å^3
• 极化表面积: 135.0 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: 7
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.38
• 极化表面积: 135.0 Å^2
• 可自由旋转的化学键: 4