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

• ChemBase编号: 780284
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: n1c(noc1C)CN1CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-11-20-13(22-25-11)10-23-6-8-24(9-7-23)14-19-5-3-12(21-14)2-4-15(16,17)18/h3,5H,2,4,6-10H2,1H3
• InChIKey: ZCHVVBSJMCTPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1599143
• LogD (pH = 7.4): 2.2459295
• Log P: 2.247142
• 摩尔折射率: 86.9298 cm^3
• 极化性: 31.043509 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.52
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5