N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide

• ChemBase编号: 734980
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: s1c(nnc1CCNC(=O)CC(=O)Nc1c(ccc(c1)C)C)N
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H19N5O2S/c1-9-3-4-10(2)11(7-9)18-13(22)8-12(21)17-6-5-14-19-20-15(16)23-14/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,21)(H,18,22)
• InChIKey: RTEJCPMMALJKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,5-dimethylphenyl)malonamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.2117795
• LogD (pH = 7.4): 1.2117825
• Log P: 1.2117833
• 摩尔折射率: 92.2103 cm^3
• 极化性: 33.18029 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.140598
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4