1-[2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 786681
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1c(noc1CNc1nc(c(cn1)C(=O)C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H19N5O4/c1-10-13(11(2)24)8-19-18(21-10)20-9-16-22-17(23-27-16)12-5-6-14(25-3)15(7-12)26-4/h5-8H,9H2,1-4H3,(H,19,20,21)
• InChIKey: OXPHLXWDMLSOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-[2-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.38313
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5295057
• LogD (pH = 7.4): 1.5311922
• Log P: 1.5312182
• 摩尔折射率: 110.7496 cm^3
• 极化性: 37.094124 Å^3
• 极化表面积: 112.26 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: 2.57
• LOG S: -2.92
• 极化表面积: 112.26 Å^2
• 可自由旋转的化学键: 7