{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase编号: 556538
• 分子式: C19H17N5S2
• 平均质量: 379.50178
• 单一同位素质量: 379.09253757
• SMILES: c1(ncc(s1)CNCc1nc(sc1)c1nccnc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C19H17N5S2/c1-13-4-2-3-5-16(13)18-23-10-15(26-18)9-21-8-14-12-25-19(24-14)17-11-20-6-7-22-17/h2-7,10-12,21H,8-9H2,1H3
• InChIKey: AGGYXXNYAICXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• 别名: 1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7676935
• LogD (pH = 7.4): 3.147146
• Log P: 3.301032
• 摩尔折射率: 124.1559 cm^3
• 极化性: 41.22152 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.31
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6