2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-5-ethylpyridine

• ChemBase编号: 750900
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(sc(nc1C)C)Cn1c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18N4S/c1-4-13-5-6-14(18-9-13)16-17-7-8-20(16)10-15-11(2)19-12(3)21-15/h5-9H,4,10H2,1-3H3
• InChIKey: GMERXUBOORNLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9922643
• LogD (pH = 7.4): 2.9994383
• Log P: 2.9995303
• 摩尔折射率: 94.7617 cm^3
• 极化性: 32.7652 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: 2.53
• LOG S: -3.54
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4