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

• ChemBase编号: 518530
• 分子式: C17H14FN5OS
• 平均质量: 355.3893632
• 单一同位素质量: 355.09030931
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC(c1cn2c(n1)scn2)C)C
• InChI: InChI=1S/C17H14FN5OS/c1-9-5-13(12-4-3-11(18)6-14(12)20-9)16(24)21-10(2)15-7-23-17(22-15)25-8-19-23/h3-8,10H,1-2H3,(H,21,24)
• InChIKey: PNMHFWWYKSQFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.897888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6617558
• LogD (pH = 7.4): 2.6634283
• Log P: 2.6634495
• 摩尔折射率: 112.8977 cm^3
• 极化性: 35.283512 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: 2.18
• LOG S: -4.76
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3