6-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 817767
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1CCNc1ncnc(c1)COC)c1ccccc1
• Canonical SMILES: COCc1ncnc(c1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-22-10-13-9-14(19-11-18-13)17-8-7-15-20-16(21-23-15)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,17,18,19)
• InChIKey: OBNDUNLTEASTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.919323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3560133
• LogD (pH = 7.4): 2.3721914
• Log P: 2.3724017
• 摩尔折射率: 98.9407 cm^3
• 极化性: 32.639046 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 2.35
• LOG S: -2.36
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7