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

• ChemBase编号: 844965
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C19H19N5OS/c1-11-4-5-17-15(8-11)16(9-12(2)21-17)18(25)20-7-6-14-10-24-19(22-14)26-13(3)23-24/h4-5,8-10H,6-7H2,1-3H3,(H,20,25)
• InChIKey: QQMQDIYDSVUIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)quinoline-4-carboxamide
• 别名: 2,6-dimethyl-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: 15.219325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8164666
• LogD (pH = 7.4): 2.8253682
• Log P: 2.8254821
• 摩尔折射率: 122.3687 cm^3
• 极化性: 39.1059 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: 2.3
• LOG S: -4.94
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4