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

• ChemBase编号: 777537
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)6-14-20-15(23-21-14)13-4-3-5-22(10-13)9-12-7-18-16(17)19-8-12/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: HWUAYBUTWVGZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19759221
• LogD (pH = 7.4): 1.5333562
• Log P: 2.0594637
• 摩尔折射率: 91.0113 cm^3
• 极化性: 33.451397 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.45
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5