5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 573430
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(onc1C(C)C)c1cnc(NC2CCN(Cc3ccncc3)CC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)20-25-21(28-26-20)17-3-4-19(23-13-17)24-18-7-11-27(12-8-18)14-16-5-9-22-10-6-16/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: HUBILAIPHSIXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.248857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40997654
• LogD (pH = 7.4): 2.2634442
• Log P: 3.0180683
• 摩尔折射率: 121.8587 cm^3
• 极化性: 41.941177 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.09
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6