N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 331414
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: n1c(noc1CCNC(=O)CN1CCN(c2ncccn2)CC1)c1cnccc1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N8O2/c28-16(14-26-9-11-27(12-10-26)19-22-6-2-7-23-19)21-8-4-17-24-18(25-29-17)15-3-1-5-20-13-15/h1-3,5-7,13H,4,8-12,14H2,(H,21,28)
• InChIKey: OJADAWNRHXEFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.650273
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.23331921
• LogD (pH = 7.4): 0.6406661
• Log P: 0.64924693
• 摩尔折射率: 118.4598 cm^3
• 极化性: 40.540363 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.77
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 7