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

• ChemBase编号: 719425
• 分子式: C17H20N4S2
• 平均质量: 344.4975
• 单一同位素质量: 344.11293866
• SMILES: c1(ncc(s1)CNCc1c(nns1)C(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1snnc1C(C)C
• InChI: InChI=1S/C17H20N4S2/c1-11(2)16-15(23-21-20-16)10-18-8-13-9-19-17(22-13)14-7-5-4-6-12(14)3/h4-7,9,11,18H,8,10H2,1-3H3
• InChIKey: NINDFZCAOIMMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.074071
• LogD (pH = 7.4): 4.502972
• Log P: 4.681561
• 摩尔折射率: 106.9289 cm^3
• 极化性: 37.310314 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.73
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6