5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrimidin-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 445361
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC(c2ncncc2)C)cc1
• Canonical SMILES: CC(c1ccncn1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-16(19-12-13-23-15-25-19)26-20-11-10-18(14-24-20)22-27-21(28-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-16H,5,8-9H2,1H3,(H,24,26)
• InChIKey: CGVWQDKYIOSMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrimidin-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrimidin-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(1-pyrimidin-4-ylethyl)pyridin-2-amine

理论计算性质

JChem

• 摩尔折射率: 123.923 cm^3
• 极化性: 42.40521 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.751457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.244531
• LogD (pH = 7.4): 4.34703
• Log P: 4.3485155

Provided by Chembridge

• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.11