N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 582645
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(C(=O)NC(c2sc(nn2)N)c2ccccc2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)NC(c1nnc(s1)N)c1ccccc1)C
• InChI: InChI=1S/C16H17N5OS2/c1-3-11-18-9(2)13(23-11)14(22)19-12(10-7-5-4-6-8-10)15-20-21-16(17)24-15/h4-8,12H,3H2,1-2H3,(H2,17,21)(H,19,22)
• InChIKey: IBUKPPIFHZNSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1581304
• LogD (pH = 7.4): 2.1582031
• Log P: 2.1582043
• 摩尔折射率: 96.4871 cm^3
• 极化性: 35.458427 Å^3
• 极化表面积: 93.79 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: 1.72
• LOG S: -3.29
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5