N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methoxypyrimidin-4-amine

• ChemBase编号: 682093
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: n1c(noc1CNc1ncnc(c1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ncnc(c1)NCc1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H17N5O4/c1-22-11-5-4-10(6-12(11)23-2)16-20-15(25-21-16)8-17-13-7-14(24-3)19-9-18-13/h4-7,9H,8H2,1-3H3,(H,17,18,19)
• InChIKey: ZVBIMRROQFOUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methoxypyrimidin-4-amine
• 别名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.646993
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1675272
• LogD (pH = 7.4): 2.2474637
• Log P: 2.248586
• 摩尔折射率: 102.8995 cm^3
• 极化性: 34.1159 Å^3
• 极化表面积: 104.42 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: 8
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 7