2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine

• ChemBase编号: 536299
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: c1(n(cnc1c1ccccc1)Cc1sc(nc1C)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1n(cnc1c1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H20N4S/c1-14-8-7-11-18(23-14)21-20(17-9-5-4-6-10-17)22-13-25(21)12-19-15(2)24-16(3)26-19/h4-11,13H,12H2,1-3H3
• InChIKey: NQEMSFKCYSXYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine
• IUPAC传统名: 2-{3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-phenylimidazol-4-yl}-6-methylpyridine
• 别名: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6506643
• LogD (pH = 7.4): 3.747072
• Log P: 3.7484424
• 摩尔折射率: 104.3873 cm^3
• 极化性: 42.616425 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.19
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4