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

• ChemBase编号: 760837
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCn1cncc1
• InChI: InChI=1S/C20H17N5O/c26-20(23-10-12-25-11-9-22-14-25)17-13-19(15-5-7-21-8-6-15)24-18-4-2-1-3-16(17)18/h1-9,11,13-14H,10,12H2,(H,23,26)
• InChIKey: JGSWLSIPNSQNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.249278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3772563
• LogD (pH = 7.4): 1.8599209
• Log P: 1.927547
• 摩尔折射率: 98.5022 cm^3
• 极化性: 39.968258 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: 1.27
• LOG S: -2.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5