2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 625615
• 分子式: C17H17N5O2S2
• 平均质量: 387.47918
• 单一同位素质量: 387.08236681
• SMILES: s1c(nnc1N)SCC(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C17H17N5O2S2/c1-24-13-4-2-11(3-5-13)15(12-6-8-19-9-7-12)20-14(23)10-25-17-22-21-16(18)26-17/h2-9,15H,10H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: KWCXFEHEZBMDNW-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-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.060705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5265493
• LogD (pH = 7.4): 1.6312644
• Log P: 1.6328356
• 摩尔折射率: 103.9479 cm^3
• 极化性: 39.028786 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.35
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 7