6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol

• ChemBase编号: 504734
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2cc(ncn2)O)cc1
• Canonical SMILES: Oc1ncnc(c1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H20N6O2/c28-20-11-17(24-14-25-20)13-23-18-10-9-16(12-22-18)21-26-19(27-29-21)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,22,23)(H,24,25,28)
• InChIKey: NDXDKHQTEJQJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol
• IUPAC传统名: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol
• 别名: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.683332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.060875
• LogD (pH = 7.4): 4.1693363
• Log P: 4.170944
• 摩尔折射率: 121.7235 cm^3
• 极化性: 41.17571 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.15
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 8