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

• ChemBase编号: 673946
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H19N5OS/c1-26-12-10-24-21(26)28-13-11-23-20(27)17-14-19(15-6-8-22-9-7-15)25-18-5-3-2-4-16(17)18/h2-10,12,14H,11,13H2,1H3,(H,23,27)
• InChIKey: XNARUIHOYCYVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.259588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7841198
• LogD (pH = 7.4): 2.9772024
• Log P: 2.9803288
• 摩尔折射率: 110.9376 cm^3
• 极化性: 44.7863 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6