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

• ChemBase编号: 431005
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c1(c2nc(c3ncn(c3)C)no2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)c1onc(n1)c1ncn(c1)C)C
• InChI: InChI=1S/C12H14N6OS/c1-4-13-12-15-7(2)9(20-12)11-16-10(17-19-11)8-5-18(3)6-14-8/h5-6H,4H2,1-3H3,(H,13,15)
• InChIKey: FFUDJXHVJDIUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.862766
• LogD (pH = 7.4): 1.9177241
• Log P: 1.9184778
• 摩尔折射率: 98.666 cm^3
• 极化性: 29.008327 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.78
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4