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

• ChemBase编号: 846077
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(Nc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NC(c1onc(n1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H21N5O4/c1-11(21-16-8-13(9-24-2)19-10-20-16)18-22-17(23-27-18)12-5-6-14(25-3)15(7-12)26-4/h5-8,10-11H,9H2,1-4H3,(H,19,20,21)
• InChIKey: KKUWMAOQICTAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.509306
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3006144
• LogD (pH = 7.4): 2.3137784
• Log P: 2.3139489
• 摩尔折射率: 111.6616 cm^3
• 极化性: 37.78832 Å^3
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.49
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 8