2-{4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 690157
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(onc1Cc1ccccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6O/c1-2-5-15(6-3-1)13-16-21-17(25-22-16)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8H,9-14H2
• InChIKey: IIHVLXSGEJIEOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3698623
• LogD (pH = 7.4): 2.6813133
• Log P: 2.6871579
• 摩尔折射率: 97.049 cm^3
• 极化性: 35.74437 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5