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

• ChemBase编号: 331848
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n1c(onc1CC(C)C)C(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C13H19N5O2/c1-8(2)5-11-17-13(20-18-11)9(3)16-10-6-12(19-4)15-7-14-10/h6-9H,5H2,1-4H3,(H,14,15,16)
• InChIKey: QXQCBVCRUKSKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.183128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6220505
• LogD (pH = 7.4): 2.6979895
• Log P: 2.6990504
• 摩尔折射率: 77.4568 cm^3
• 极化性: 27.92316 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 2.29
• LOG S: -3.18
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6