6-ethyl-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 660857
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)N1CCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C21H24N4OS/c1-3-15-6-7-19-17(11-15)18(10-14(2)23-19)20(26)22-12-16-13-27-21(24-16)25-8-4-5-9-25/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,22,26)
• InChIKey: FNZFPWQOAZJGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.977835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9516673
• LogD (pH = 7.4): 3.9573336
• Log P: 3.9574063
• 摩尔折射率: 108.9298 cm^3
• 极化性: 42.120674 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5