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

• ChemBase编号: 358292
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1c(noc1C)c1ccc(CNC(=O)CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C20H23N7O2/c1-15-24-19(25-29-15)17-5-3-16(4-6-17)13-23-18(28)14-26-9-11-27(12-10-26)20-21-7-2-8-22-20/h2-8H,9-14H2,1H3,(H,23,28)
• InChIKey: MFRBWLPYJDZPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2554448
• LogD (pH = 7.4): 1.7230027
• Log P: 1.733851
• 摩尔折射率: 121.031 cm^3
• 极化性: 41.32947 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.01
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6