4-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 357428
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(n(ccn1)CCc1nc(c(s1)C)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1sc(nc1C)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C19H18N4S/c1-13-14(2)24-18(22-13)8-11-23-12-10-21-19(23)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9-10,12H,8,11H2,1-2H3
• InChIKey: ZRLVLUYOMSVZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2003055
• LogD (pH = 7.4): 3.7157617
• Log P: 3.7315528
• 摩尔折射率: 106.4276 cm^3
• 极化性: 38.458652 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: 3.71
• LOG S: -4.81
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4