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

• ChemBase编号: 620430
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(onc1CC1CCN(c2nc(ncc2CC)C)CC1)C1CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-3-14-11-19-12(2)20-17(14)23-8-6-13(7-9-23)10-16-21-18(24-22-16)15-4-5-15/h11,13,15H,3-10H2,1-2H3
• InChIKey: WZTDHNAZRBPHQC-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}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine
• 别名: 4-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3180194
• LogD (pH = 7.4): 3.953747
• Log P: 3.9736855
• 摩尔折射率: 95.1827 cm^3
• 极化性: 34.722736 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.22
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5