4-(propan-2-yl)-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 581641
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(noc1C1CN(c2nc(nc(c2)C(C)C)N)CCC1)c1cnccc1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-12(2)15-9-16(23-19(20)22-15)26-8-4-6-14(11-26)18-24-17(25-27-18)13-5-3-7-21-10-13/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H2,20,22,23)
• InChIKey: ITVSSNRPHKRQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.971548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8418236
• LogD (pH = 7.4): 3.113361
• Log P: 3.5750542
• 摩尔折射率: 115.8569 cm^3
• 极化性: 38.757095 Å^3
• 极化表面积: 106.85 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.27
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 4