2-ethyl-4-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 318315
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(noc1C1CCN(Cc2nc(ncc2)CC)CC1)C(C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-4-15-18-8-5-14(19-15)11-22-9-6-13(7-10-22)17-20-16(12(2)3)21-23-17/h5,8,12-13H,4,6-7,9-11H2,1-3H3
• InChIKey: KCKAPMKPCBKSCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.021746
• LogD (pH = 7.4): 3.1653721
• Log P: 3.2438474
• 摩尔折射率: 90.6729 cm^3
• 极化性: 34.064117 Å^3
• 极化表面积: 67.94 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: 0.94
• LOG S: -1.29
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5