2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide

• ChemBase编号: 577042
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: s1c(nnc1N)SCC(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C15H21N5OS2/c1-10-6-4-5-7-11(10)12(20(2)3)8-17-13(21)9-22-15-19-18-14(16)23-15/h4-7,12H,8-9H2,1-3H3,(H2,16,18)(H,17,21)
• InChIKey: LAQSOJQYMVUEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.329642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91714776
• LogD (pH = 7.4): 0.8535983
• Log P: 1.815772
• 摩尔折射率: 98.0893 cm^3
• 极化性: 36.613678 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7