5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 630463
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2nc(c[nH]2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-10-21-17(23-13)12-26(2)18-9-6-15(11-22-18)20-24-19(25-28-20)14-4-7-16(27-3)8-5-14/h4-11H,12H2,1-3H3,(H,21,23)
• InChIKey: SQJDKVZNDYPSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.000616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.818044
• LogD (pH = 7.4): 3.5157814
• Log P: 3.5362751
• 摩尔折射率: 127.7211 cm^3
• 极化性: 40.605324 Å^3
• 极化表面积: 92.96 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: 1
• Log P: 2.96
• LOG S: -5.51
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5