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

• ChemBase编号: 654885
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1CCOC)c1cnc(N(Cc2nc(c[nH]2)C)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H20N6O2/c1-11-8-17-14(19-11)10-22(2)15-5-4-12(9-18-15)16-20-13(21-24-16)6-7-23-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,19)
• InChIKey: DUWMAFKGTCKYDR-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.1315684
• LogD (pH = 7.4): 1.82973
• Log P: 1.8502302
• 摩尔折射率: 101.624 cm^3
• 极化性: 33.97628 Å^3
• 极化表面积: 92.96 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 7