5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine

• ChemBase编号: 681758
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)Cn1cnc(c1c1cnc(nc1)OC)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-3-16-9-10-19(23-11-16)14-27-15-26-20(17-7-5-4-6-8-17)21(27)18-12-24-22(28-2)25-13-18/h4-13,15H,3,14H2,1-2H3
• InChIKey: CUXRJDLQFUVFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine
• IUPAC传统名: 5-{3-[(5-ethylpyridin-2-yl)methyl]-5-phenylimidazol-4-yl}-2-methoxypyrimidine
• 别名: 5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.48603
• LogD (pH = 7.4): 3.8170702
• Log P: 3.822621
• 摩尔折射率: 108.3366 cm^3
• 极化性: 43.904015 Å^3
• 极化表面积: 65.72 Å^2