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

• ChemBase编号: 593263
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-13-20-16(22-25-13)12-23-7-9-24(10-8-23)17-19-6-4-15(21-17)14-3-2-5-18-11-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: SPMDMWNZYQAMRL-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-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5571312
• LogD (pH = 7.4): 1.6894463
• Log P: 1.6913408
• 摩尔折射率: 94.9344 cm^3
• 极化性: 36.201725 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4