2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 419785
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nc2n(c1)nc(s2)C)N(C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-6-5-7-13(8-11)15(21(3)4)16(23)18-9-14-10-22-17(19-14)24-12(2)20-22/h5-8,10,15H,9H2,1-4H3,(H,18,23)
• InChIKey: TZICNWALNKTYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.136237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41537207
• LogD (pH = 7.4): 1.9918145
• Log P: 2.2731981
• 摩尔折射率: 116.2729 cm^3
• 极化性: 36.16068 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5