2,3,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase编号: 372245
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCNc1ccncc1C)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-13-5-6-19-17(11-13)20(15(3)16(4)25-19)21(26)24-10-9-23-18-7-8-22-12-14(18)2/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)(H,24,26)
• InChIKey: TXUSZSUFVIPYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.50819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9358541
• LogD (pH = 7.4): 2.001303
• Log P: 2.9336777
• 摩尔折射率: 105.7954 cm^3
• 极化性: 40.370106 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.87
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5