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

• ChemBase编号: 459547
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: s1c(nnc1CCCNC(=O)C(c1c(C)cccc1)N(C)C)N
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCc1nnc(s1)N)C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-4-5-8-12(11)14(21(2)3)15(22)18-10-6-9-13-19-20-16(17)23-13/h4-5,7-8,14H,6,9-10H2,1-3H3,(H2,17,20)(H,18,22)
• InChIKey: WXQKPNIWDLXCOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41088367
• LogD (pH = 7.4): 1.1851302
• Log P: 1.4884206
• 摩尔折射率: 95.0896 cm^3
• 极化性: 35.36506 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: 1.61
• LOG S: -3.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7