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

• ChemBase编号: 622914
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1c(sc(c1C)C)CCn1c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4S/c1-4-14-5-6-15(19-11-14)17-18-8-10-21(17)9-7-16-20-12(2)13(3)22-16/h5-6,8,10-11H,4,7,9H2,1-3H3
• InChIKey: RYBHBNHMAKZAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-5-ethylpyridine
• IUPAC传统名: 2-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}-5-ethylpyridine
• 别名: 2-{1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-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): 3.6905413
• LogD (pH = 7.4): 3.6999452
• Log P: 3.700066
• 摩尔折射率: 99.6196 cm^3
• 极化性: 34.52797 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.49
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5