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

• ChemBase编号: 773987
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(noc1CN(Cc1cnc(nc1)N1CCCCC1)CC)C(C)C
• Canonical SMILES: CCN(Cc1onc(n1)C(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H28N6O/c1-4-23(13-16-21-17(14(2)3)22-25-16)12-15-10-19-18(20-11-15)24-8-6-5-7-9-24/h10-11,14H,4-9,12-13H2,1-3H3
• InChIKey: JTLOBVJLXRIJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7408366
• LogD (pH = 7.4): 3.3015478
• Log P: 3.3164077
• 摩尔折射率: 100.9117 cm^3
• 极化性: 37.20085 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.36
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 7