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

• ChemBase编号: 570175
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(N(Cc2nc(on2)CC)C)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N(Cc1noc(n1)CC)C
• InChI: InChI=1S/C12H17N5O2/c1-4-10-14-9(16-19-10)8-17(3)12-13-7-6-11(15-12)18-5-2/h6-7H,4-5,8H2,1-3H3
• InChIKey: UNQFLJKBDWHXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4402602
• LogD (pH = 7.4): 2.4821796
• Log P: 2.4827437
• 摩尔折射率: 72.4292 cm^3
• 极化性: 26.098408 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.99
• LOG S: -2.82
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6