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

• ChemBase编号: 491150
• 分子式: C20H16N4OS
• 平均质量: 360.43224
• 单一同位素质量: 360.10448215
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C20H16N4OS/c1-13-23-15(12-26-13)11-22-20(25)17-10-19(14-6-8-21-9-7-14)24-18-5-3-2-4-16(17)18/h2-10,12H,11H2,1H3,(H,22,25)
• InChIKey: ZZKLMTAECIGOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5888655
• LogD (pH = 7.4): 2.6081703
• Log P: 2.6084225
• 摩尔折射率: 100.3012 cm^3
• 极化性: 40.81775 Å^3
• 极化表面积: 67.77 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: 2.36
• LOG S: -3.84
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4