2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 675017
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C17H21N5OS2/c1-4-13-10(3)12-6-9(2)5-11(15(12)20-13)7-19-14(23)8-24-17-22-21-16(18)25-17/h5-6,20H,4,7-8H2,1-3H3,(H2,18,21)(H,19,23)
• InChIKey: FYEYRDRRUIRCKA-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-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.330381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.071626
• LogD (pH = 7.4): 3.0716276
• Log P: 3.0716276
• 摩尔折射率: 106.2014 cm^3
• 极化性: 40.109787 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6