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

• ChemBase编号: 313713
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(noc1C(C)C)CN(Cc1cnc(nc1)N1CCCCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H26N6O/c1-13(2)16-20-15(21-24-16)12-22(3)11-14-9-18-17(19-10-14)23-7-5-4-6-8-23/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: UKMNTMPGVRTMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8525383
• LogD (pH = 7.4): 2.9649842
• Log P: 2.9666235
• 摩尔折射率: 96.1631 cm^3
• 极化性: 35.36344 Å^3
• 极化表面积: 71.18 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: 2.58
• LOG S: -2.81
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6