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

• ChemBase编号: 522764
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: Cc1sc(nc1C)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H20N4OS/c1-14-15(2)28-21(25-14)9-12-24-22(27)18-13-20(16-7-10-23-11-8-16)26-19-6-4-3-5-17(18)19/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,27)
• InChIKey: HGCIHABWXGBNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4715576
• LogD (pH = 7.4): 3.4910414
• Log P: 3.491296
• 摩尔折射率: 110.0569 cm^3
• 极化性: 44.42618 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: 3.5
• LOG S: -5.02
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5