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

• ChemBase编号: 416070
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)NC(c1ncncc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C23H20N4O/c1-15-7-9-17(10-8-15)22-13-19(18-5-3-4-6-21(18)27-22)23(28)26-16(2)20-11-12-24-14-25-20/h3-14,16H,1-2H3,(H,26,28)
• InChIKey: DEYQOGSRFHRUPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.155487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2026544
• LogD (pH = 7.4): 4.2029095
• Log P: 4.202913
• 摩尔折射率: 109.0084 cm^3
• 极化性: 44.064884 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4