N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 647269
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(noc1CCNc1nc(ccn1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-12-7-9-17-16(19-12)18-10-8-15-20-14(21-22-15)11-13-5-3-2-4-6-13/h2-7,9H,8,10-11H2,1H3,(H,17,18,19)
• InChIKey: YDPRMRMZMHUERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5779421
• LogD (pH = 7.4): 2.6051736
• Log P: 2.605533
• 摩尔折射率: 86.055 cm^3
• 极化性: 31.110289 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.33
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6