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

• ChemBase编号: 856006
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(noc1C)CN1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-14-22-17(23-26-14)13-25-8-6-24(7-9-25)12-15-10-20-18(21-11-15)16-4-2-3-5-19-16/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: GNTLNQNVHHOIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.15699415
• LogD (pH = 7.4): 1.4286602
• Log P: 1.540341
• 摩尔折射率: 109.3774 cm^3
• 极化性: 37.76286 Å^3
• 极化表面积: 84.07 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: 8
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.04
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5