1-(1,3-oxazole-5-carbonyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

• ChemBase编号: 462214
• 分子式: C14H15N7O3
• 平均质量: 329.314
• 单一同位素质量: 329.12363738
• SMILES: c12c(N3CC(CN(C(=O)c4ocnc4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)C(=O)c1ocnc1
• InChI: InChI=1S/C14H15N7O3/c22-9-4-20(13-11-12(17-6-16-11)18-7-19-13)1-2-21(5-9)14(23)10-3-15-8-24-10/h3,6-9,22H,1-2,4-5H2,(H,16,17,18,19)
• InChIKey: SQXJFNHEYVDWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.838305
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.541014
• LogD (pH = 7.4): -1.4389607
• Log P: -1.434297
• 摩尔折射率: 83.8687 cm^3
• 极化性: 31.00568 Å^3
• 极化表面积: 124.27 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: 7
• 质子供体: 2
• Log P: -2.18
• LOG S: -1.05
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 2