4-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-ethylpyrimidine

• ChemBase编号: 553053
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(onc1CC1CCN(Cc2nc(ncc2)CC)CC1)C1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H25N5O/c1-2-16-19-8-5-15(20-16)12-23-9-6-13(7-10-23)11-17-21-18(24-22-17)14-3-4-14/h5,8,13-14H,2-4,6-7,9-12H2,1H3
• InChIKey: BVEIGVHOLJHVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3303286
• LogD (pH = 7.4): 2.778749
• Log P: 2.9649215
• 摩尔折射率: 93.4458 cm^3
• 极化性: 35.179058 Å^3
• 极化表面积: 67.94 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: 0.31
• LOG S: -2.15
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6