N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 439747
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c2c(nc(c1)C)c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C19H19N5OS/c1-10-5-11(2)17-14(6-10)15(7-12(3)21-17)18(25)22-13(4)16-8-24-19(23-16)26-9-20-24/h5-9,13H,1-4H3,(H,22,25)
• InChIKey: WNXQWEKWHWOEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.241779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.541718
• LogD (pH = 7.4): 3.547516
• Log P: 3.5475905
• 摩尔折射率: 122.7637 cm^3
• 极化性: 39.112343 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.48
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3