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

• ChemBase编号: 836557
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(onc1CCOC)C1CN(c2nc(ccn2)C(C)C)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nccc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)14-6-8-18-17(19-14)22-9-4-5-13(11-22)16-20-15(21-24-16)7-10-23-3/h6,8,12-13H,4-5,7,9-11H2,1-3H3
• InChIKey: GHBVMEBJBNWJBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0705142
• LogD (pH = 7.4): 3.080896
• Log P: 3.08103
• 摩尔折射率: 93.366 cm^3
• 极化性: 34.401573 Å^3
• 极化表面积: 77.17 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: 2.51
• LOG S: -4.54
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6