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

• ChemBase编号: 527415
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)c1nccnc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H17N5OS/c1-12-3-4-17-15(7-12)16(8-13(2)24-17)19(26)23-9-14-11-27-20(25-14)18-10-21-5-6-22-18/h3-8,10-11H,9H2,1-2H3,(H,23,26)
• InChIKey: QWQIYTGAIWUEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2845013
• LogD (pH = 7.4): 2.289952
• Log P: 2.290022
• 摩尔折射率: 113.3017 cm^3
• 极化性: 41.01763 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.77
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4