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

• ChemBase编号: 355846
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C18H16FN5OS/c1-10-7-15(14-4-3-12(19)8-16(14)21-10)17(25)20-6-5-13-9-24-18(22-13)26-11(2)23-24/h3-4,7-9H,5-6H2,1-2H3,(H,20,25)
• InChIKey: CKGSBUHZNYXAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.450148
• LogD (pH = 7.4): 2.4547045
• Log P: 2.4547627
• 摩尔折射率: 117.5439 cm^3
• 极化性: 37.035774 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.73
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4