4-chloro-N,N-dimethyl-5-{1-[(2-methylphenyl)methyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

• ChemBase编号: 363112
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(Cc2c(C)cccc2)ccn1
• Canonical SMILES: Clc1nc(sc1c1nccn1Cc1ccccc1C)N(C)C
• InChI: InChI=1S/C16H17ClN4S/c1-11-6-4-5-7-12(11)10-21-9-8-18-15(21)13-14(17)19-16(22-13)20(2)3/h4-9H,10H2,1-3H3
• InChIKey: KTLVASQJKQNHDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.472973
• LogD (pH = 7.4): 4.6109796
• Log P: 4.613131
• 摩尔折射率: 103.4254 cm^3
• 极化性: 35.092407 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4