N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 479122
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(n(c(cn1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5OS/c1-26-15(13-24-21(26)28-2)12-23-20(27)17-11-19(14-7-9-22-10-8-14)25-18-6-4-3-5-16(17)18/h3-11,13H,12H2,1-2H3,(H,23,27)
• InChIKey: BKWXEJBNXOUXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.249749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9694586
• LogD (pH = 7.4): 3.0811667
• Log P: 3.0827675
• 摩尔折射率: 111.1355 cm^3
• 极化性: 44.78212 Å^3
• 极化表面积: 72.7 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: 2.33
• LOG S: -4.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5