6-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 546011
• 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)c1ncc(cc1)CC)Cc1nc(nc(c1)O)C
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C22H21N5O/c1-3-16-9-10-19(23-12-16)22-21(17-7-5-4-6-8-17)24-14-27(22)13-18-11-20(28)26-15(2)25-18/h4-12,14H,3,13H2,1-2H3,(H,25,26,28)
• InChIKey: BXYAMWXYZABQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[5-(5-ethylpyridin-2-yl)-4-phenylimidazol-1-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: 6-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.597595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.402646
• LogD (pH = 7.4): 4.4852653
• Log P: 4.4864373
• 摩尔折射率: 108.4742 cm^3
• 极化性: 43.741814 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5