N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 736586
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(nnc(o1)CC)CN(c1cc(ncn1)OC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ncnc(c1)OC)C
• InChI: InChI=1S/C11H15N5O2/c1-4-9-14-15-11(18-9)6-16(2)8-5-10(17-3)13-7-12-8/h5,7H,4,6H2,1-3H3
• InChIKey: XSUZFFVCIDRLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.37
• 极化表面积: 77.17 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72802407
• LogD (pH = 7.4): 0.790839
• Log P: 0.791703
• 摩尔折射率: 68.1739 cm^3
• 极化性: 24.267418 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5