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

• ChemBase编号: 749559
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H17N5O/c1-14(18-8-11-23-13-24-18)25-21(27)17-12-20(15-6-9-22-10-7-15)26-19-5-3-2-4-16(17)19/h2-14H,1H3,(H,25,27)
• InChIKey: PXRRBLQUNXZOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4532368
• LogD (pH = 7.4): 2.4715788
• Log P: 2.471819
• 摩尔折射率: 101.8103 cm^3
• 极化性: 41.36598 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4