5-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 562143
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(n(ccn1)CCc1nc(no1)CC)c1cnc(nc1)N(C)C
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H19N7O/c1-4-12-19-13(23-20-12)5-7-22-8-6-16-14(22)11-9-17-15(18-10-11)21(2)3/h6,8-10H,4-5,7H2,1-3H3
• InChIKey: KOEVMEQEYDMCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5845246
• LogD (pH = 7.4): 2.0136638
• Log P: 2.0244522
• 摩尔折射率: 98.5564 cm^3
• 极化性: 32.302917 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 1.28
• LOG S: -2.58
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6