2,8-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 547644
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: s1c(nnc1C)SCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C17H18N4OS2/c1-10-5-4-6-13-14(9-11(2)19-15(10)13)16(22)18-7-8-23-17-21-20-12(3)24-17/h4-6,9H,7-8H2,1-3H3,(H,18,22)
• InChIKey: NIAUPYZCQILBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.260186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5983562
• LogD (pH = 7.4): 2.602568
• Log P: 2.6026218
• 摩尔折射率: 99.8834 cm^3
• 极化性: 38.334908 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.84
• LOG S: -4.24
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5