N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 630048
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1CCN(c2ncccn2)CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCN(CC1)c1ncccn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H27N7O2/c1-2-25(13-16-22-18(28-23-16)15-5-3-6-15)17(27)14-24-9-11-26(12-10-24)19-20-7-4-8-21-19/h4,7-8,15H,2-3,5-6,9-14H2,1H3
• InChIKey: IVXFCUPPCDCWKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1069984
• LogD (pH = 7.4): 1.5594239
• Log P: 1.5697013
• 摩尔折射率: 106.7761 cm^3
• 极化性: 39.571877 Å^3
• 极化表面积: 91.49 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7