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

• ChemBase编号: 578264
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5O/c1-2-26-12-11-23-20(26)14-24-21(27)17-13-19(15-7-9-22-10-8-15)25-18-6-4-3-5-16(17)18/h3-13H,2,14H2,1H3,(H,24,27)
• InChIKey: SWIXHZILOMWWBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.724293
• LogD (pH = 7.4): 2.2631612
• Log P: 2.2802737
• 摩尔折射率: 103.1014 cm^3
• 极化性: 41.72907 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: 2.56
• LOG S: -3.99
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5