2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 661826
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C14H16N6O2S2/c1-19-9-4-3-8(5-10(9)20(2)14(19)22)6-16-11(21)7-23-13-18-17-12(15)24-13/h3-5H,6-7H2,1-2H3,(H2,15,17)(H,16,21)
• InChIKey: UKJZLXSRVHLQCC-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-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.098816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48609975
• LogD (pH = 7.4): 0.4861013
• Log P: 0.48610142
• 摩尔折射率: 95.5274 cm^3
• 极化性: 35.00968 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 5