N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 648446
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1scnc1C
• InChI: InChI=1S/C21H18N4OS/c1-14-20(27-13-24-14)8-11-23-21(26)17-12-19(15-6-9-22-10-7-15)25-18-5-3-2-4-16(17)18/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,26)
• InChIKey: XIYCWMIWUROPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.266148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9374597
• LogD (pH = 7.4): 2.9561126
• Log P: 2.9563568
• 摩尔折射率: 105.6237 cm^3
• 极化性: 42.662815 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5