5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 854898
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H18N6O/c1-3-17-23-16(24-26-17)12-25-8-7-20-19(25)15-10-21-18(22-11-15)14-6-4-5-13(2)9-14/h4-11H,3,12H2,1-2H3
• InChIKey: DCROHBDCDBCUPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5418594
• LogD (pH = 7.4): 3.8995712
• Log P: 3.9074526
• 摩尔折射率: 119.9347 cm^3
• 极化性: 37.730072 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.67
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5