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

• ChemBase编号: 373719
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(onc1CC(C)C)CN(c1ncccn1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1ncccn1)C)C
• InChI: InChI=1S/C12H17N5O/c1-9(2)7-10-15-11(18-16-10)8-17(3)12-13-5-4-6-14-12/h4-6,9H,7-8H2,1-3H3
• InChIKey: FMRXFURZISRXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.428857
• LogD (pH = 7.4): 2.4308136
• Log P: 2.4308386
• 摩尔折射率: 70.0535 cm^3
• 极化性: 25.380524 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: 2.17
• LOG S: -2.76
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5